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Patent code US10875851

Compile Data Set for Download or QSAR
Found 183 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor XII


(Homo sapiens (Human))
BDBM476445
PNG
(2-chloro-3,4-dimethylphenyl (3S)-4- (N2-cyclohexyl...)
Show SMILES CN(C)CCCC[C@@H](N(C)C1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl
Show InChI InChI=1S/C34H50ClN5O4S/c1-24-16-17-30(31(35)25(24)2)44-34(43)39-19-20-40(29(23-39)32(41)36-22-27-14-11-21-45-27)33(42)28(15-9-10-18-37(3)4)38(5)26-12-7-6-8-13-26/h11,14,16-17,21,26,28-29H,6-10,12-13,15,18-20,22-23H2,1-5H3,(H,36,41)/t28-,29+/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476448
PNG
(2-chloro-3,4-dimethylphenyl (3S)-4- [N-(2-benzyl-2...)
Show SMILES Cc1ccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CCCCN2CCCCC2)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)c(Cl)c1C
Show InChI InChI=1S/C46H63ClN6O4S/c1-34-16-17-41(42(47)35(34)2)57-45(56)52-27-28-53(40(32-52)43(54)48-30-38-14-11-29-58-38)44(55)39(15-7-10-25-50-23-8-4-9-24-50)49-37-18-20-46(21-19-37)22-26-51(33-46)31-36-12-5-3-6-13-36/h3,5-6,11-14,16-17,29,37,39-40,49H,4,7-10,15,18-28,30-33H2,1-2H3,(H,48,54)/t37?,39-,40+,46?/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476454
PNG
(2-chloro-3,4-dimethylphenyl (3S)-4- [N-(2-benzyl-2...)
Show SMILES CC1CCCN1CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl
Show InChI InChI=1S/C46H63ClN6O4S/c1-33-16-17-41(42(47)35(33)3)57-45(56)52-26-27-53(40(31-52)43(54)48-29-38-14-10-28-58-38)44(55)39(15-7-8-23-51-24-9-11-34(51)2)49-37-18-20-46(21-19-37)22-25-50(32-46)30-36-12-5-4-6-13-36/h4-6,10,12-14,16-17,28,34,37,39-40,49H,7-9,11,15,18-27,29-32H2,1-3H3,(H,48,54)/t34?,37?,39-,40+,46?/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476452
PNG
(2-chloro-3,4-dimethylphenyl (3S)-4- [N2-(2-benzyl-...)
Show SMILES CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl
Show InChI InChI=1S/C43H59ClN6O4S/c1-31-15-16-38(39(44)32(31)2)54-42(53)49-24-25-50(37(29-49)40(51)45-27-35-13-10-26-55-35)41(52)36(14-8-9-22-47(3)4)46-34-17-19-43(20-18-34)21-23-48(30-43)28-33-11-6-5-7-12-33/h5-7,10-13,15-16,26,34,36-37,46H,8-9,14,17-25,27-30H2,1-4H3,(H,45,51)/t34?,36-,37+,43?/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476486
PNG
((2S)-1-[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6,...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN(C)C)NC1CCC2(CCN(Cc3ccccc3)C2)CC1
Show InChI InChI=1S/C44H61N7O3S/c1-33-40(35-15-8-5-9-16-35)54-43(46-33)50-26-27-51(39(31-50)41(52)45-29-37-17-12-28-55-37)42(53)38(18-10-11-24-48(2)3)47-36-19-21-44(22-20-36)23-25-49(32-44)30-34-13-6-4-7-14-34/h4-9,12-17,28,33,36,38-40,47H,10-11,18-27,29-32H2,1-3H3,(H,45,52)/t33-,36?,38+,39-,40+,44?/m0/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476449
PNG
(2-chloro-3,4-dimethylphenyl (3S)-4- [N2-(2-benzyl-...)
Show SMILES CC(C)NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl
Show InChI InChI=1S/C44H61ClN6O4S/c1-31(2)46-22-9-8-14-37(48-35-17-19-44(20-18-35)21-23-49(30-44)28-34-11-6-5-7-12-34)42(53)51-25-24-50(29-38(51)41(52)47-27-36-13-10-26-56-36)43(54)55-39-16-15-32(3)33(4)40(39)45/h5-7,10-13,15-16,26,31,35,37-38,46,48H,8-9,14,17-25,27-30H2,1-4H3,(H,47,52)/t35?,37-,38+,44?/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476444
PNG
(2-chloro-3,4-dimethylphenyl (3S)-4- [N2-(2-benzyl-...)
Show SMILES CN(C)CCCC[C@@H](N(C)C1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl
Show InChI InChI=1S/C44H61ClN6O4S/c1-32-16-17-39(40(45)33(32)2)55-43(54)50-25-26-51(38(30-50)41(52)46-28-36-14-11-27-56-36)42(53)37(15-9-10-23-47(3)4)48(5)35-18-20-44(21-19-35)22-24-49(31-44)29-34-12-7-6-8-13-34/h6-8,11-14,16-17,27,35,37-38H,9-10,15,18-26,28-31H2,1-5H3,(H,46,52)/t35?,37-,38+,44?/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476515
PNG
((2S)-N-[(3-chloro-1H-indol-5- yl)methyl]-1-[N-(1-m...)
Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1ccc2[nH]cc(Cl)c2c1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476516
PNG
((2S)-1-{N-[4- (aminomethyl)cyclohexyl]-6- piperidi...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1ccc2[nH]cc(Cl)c2c1)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCC(CN)CC1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476434
PNG
(2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4....)
Show SMILES CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C41H55ClN6O4S/c1-45(2)22-9-8-15-35(44-32-17-19-41(20-18-32)21-23-46(30-41)28-31-11-4-3-5-12-31)39(50)48-25-24-47(40(51)52-37-16-7-6-14-34(37)42)29-36(48)38(49)43-27-33-13-10-26-53-33/h3-7,10-14,16,26,32,35-36,44H,8-9,15,17-25,27-30H2,1-2H3,(H,43,49)/t32?,35-,36+,41?/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476446
PNG
(2-chloro-3,4-dimethylphenyl (3S)-4- [N2-cyclohexyl...)
Show SMILES CC(C)NCCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl
Show InChI InChI=1S/C34H50ClN5O4S/c1-23(2)36-17-9-8-14-28(38-26-11-6-5-7-12-26)33(42)40-19-18-39(22-29(40)32(41)37-21-27-13-10-20-45-27)34(43)44-30-16-15-24(3)25(4)31(30)35/h10,13,15-16,20,23,26,28-29,36,38H,5-9,11-12,14,17-19,21-22H2,1-4H3,(H,37,41)/t28-,29+/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476441
PNG
(2-chlorophenyl (3S)-4-(N-cyclohexyl- 6-piperidin-1...)
Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCCCC1
Show InChI InChI=1S/C34H48ClN5O4S/c35-28-15-5-6-17-31(28)44-34(43)39-21-22-40(30(25-39)32(41)36-24-27-14-11-23-45-27)33(42)29(37-26-12-3-1-4-13-26)16-7-10-20-38-18-8-2-9-19-38/h5-6,11,14-15,17,23,26,29-30,37H,1-4,7-10,12-13,16,18-22,24-25H2,(H,36,41)/t29-,30+/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476479
PNG
((2S)-1-[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6,...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN(C)C)NC1CCC2(CCN(Cc3ccccc3)C2)CC1
Show InChI InChI=1S/C44H61N7O3S/c1-33-40(35-15-8-5-9-16-35)54-43(46-33)50-26-27-51(39(31-50)41(52)45-29-37-17-12-28-55-37)42(53)38(18-10-11-24-48(2)3)47-36-19-21-44(22-20-36)23-25-49(32-44)30-34-13-6-4-7-14-34/h4-9,12-17,28,33,36,38-40,47H,10-11,18-27,29-32H2,1-3H3,(H,45,52)/t33-,36?,38+,39-,40+,44?/m0/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476432
PNG
(2-chlorophenyl (3S)-4-[N-(2-benzyl- 2-azaspiro[4.5...)
Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCC2(CCN(Cc3ccccc3)C2)CC1
Show InChI InChI=1S/C44H59ClN6O4S/c45-37-15-5-6-17-40(37)55-43(54)50-27-28-51(39(32-50)41(52)46-30-36-14-11-29-56-36)42(53)38(16-7-10-25-48-23-8-2-9-24-48)47-35-18-20-44(21-19-35)22-26-49(33-44)31-34-12-3-1-4-13-34/h1,3-6,11-15,17,29,35,38-39,47H,2,7-10,16,18-28,30-33H2,(H,46,52)/t35?,38-,39+,44?/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476422
PNG
(2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4....)
Show SMILES CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C41H55ClN6O4S/c1-45(2)22-9-8-15-35(44-32-17-19-41(20-18-32)21-23-46(30-41)28-31-11-4-3-5-12-31)39(50)48-25-24-47(40(51)52-37-16-7-6-14-34(37)42)29-36(48)38(49)43-27-33-13-10-26-53-33/h3-7,10-14,16,26,32,35-36,44H,8-9,15,17-25,27-30H2,1-2H3,(H,43,49)/t32?,35-,36+,41?/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476453
PNG
(2-chloro-3,4-dimethylphenyl (3S)-4- [N-(2-benzyl-2...)
Show SMILES Cc1ccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CCCCN2CCCC2)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)c(Cl)c1C
Show InChI InChI=1S/C45H61ClN6O4S/c1-33-15-16-40(41(46)34(33)2)56-44(55)51-26-27-52(39(31-51)42(53)47-29-37-13-10-28-57-37)43(54)38(14-6-7-22-49-23-8-9-24-49)48-36-17-19-45(20-18-36)21-25-50(32-45)30-35-11-4-3-5-12-35/h3-5,10-13,15-16,28,36,38-39,48H,6-9,14,17-27,29-32H2,1-2H3,(H,47,53)/t36?,38-,39+,45?/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476431
PNG
(1-chloronaphthalen-2-yl (3S)-3-{[4- (aminomethyl)-...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCN(C)C)N(C)C2CCC3(CCN(Cc4ccccc4)C3)CC2)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN
Show InChI InChI=1S/C50H66ClN7O5/c1-54(2)26-11-10-16-42(55(3)40-21-23-50(24-22-40)25-27-56(35-50)33-36-12-6-5-7-13-36)48(60)58-29-28-57(49(61)63-44-20-19-38-14-8-9-15-41(38)46(44)51)34-43(58)47(59)53-32-37-17-18-39(31-52)45(30-37)62-4/h5-9,12-15,17-20,30,40,42-43H,10-11,16,21-29,31-35,52H2,1-4H3,(H,53,59)/t40?,42-,43+,50?/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476423
PNG
(2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4....)
Show SMILES CN(C)CCCC[C@@H](N(C)C1CCC2(CNC(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C42H57ClN6O4S/c1-46(2)22-10-9-16-36(47(3)33-18-20-42(21-19-33)27-32(45-30-42)26-31-12-5-4-6-13-31)40(51)49-24-23-48(41(52)53-38-17-8-7-15-35(38)43)29-37(49)39(50)44-28-34-14-11-25-54-34/h4-8,11-15,17,25,32-33,36-37,45H,9-10,16,18-24,26-30H2,1-3H3,(H,44,50)/t32?,33?,36-,37+,42?/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476417
PNG
(2-chlorophenyl (3S)-4-(N2- cyclohexyl-N6,N6-dimeth...)
Show SMILES CN(C)CCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C31H44ClN5O4S/c1-35(2)17-9-8-15-26(34-23-11-4-3-5-12-23)30(39)37-19-18-36(31(40)41-28-16-7-6-14-25(28)32)22-27(37)29(38)33-21-24-13-10-20-42-24/h6-7,10,13-14,16,20,23,26-27,34H,3-5,8-9,11-12,15,17-19,21-22H2,1-2H3,(H,33,38)/t26-,27+/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476399
PNG
(3-(aminomethyl)-2-chlorophenyl (3S)- 4-(N,3-dicycl...)
Show SMILES NCc1cccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)c1Cl
Show InChI InChI=1S/C33H46ClN5O4S/c34-30-24(20-35)11-7-15-29(30)43-33(42)38-16-17-39(28(22-38)31(40)36-21-26-14-8-18-44-26)32(41)27(19-23-9-3-1-4-10-23)37-25-12-5-2-6-13-25/h7-8,11,14-15,18,23,25,27-28,37H,1-6,9-10,12-13,16-17,19-22,35H2,(H,36,40)/t27-,28+/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476474
PNG
((2S)-1-[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6,...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN(C)C)N(C)C1CCC2(CCN(Cc3ccccc3)C2)CC1
Show InChI InChI=1S/C45H63N7O3S/c1-34-41(36-16-9-6-10-17-36)55-44(47-34)51-27-28-52(40(32-51)42(53)46-30-38-18-13-29-56-38)43(54)39(19-11-12-25-48(2)3)49(4)37-20-22-45(23-21-37)24-26-50(33-45)31-35-14-7-5-8-15-35/h5-10,13-18,29,34,37,39-41H,11-12,19-28,30-33H2,1-4H3,(H,46,53)/t34-,37?,39+,40-,41+,45?/m0/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476482
PNG
((2S)-4[(4S,5S)-5-(3-cyanophenyl)-4- methyl-4,5-dih...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1cccc(c1)C#N)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN(C)C)NC1CCCCC1
Show InChI InChI=1S/C35H49N7O3S/c1-25-32(27-12-9-11-26(21-27)22-36)45-35(38-25)41-18-19-42(31(24-41)33(43)37-23-29-15-10-20-46-29)34(44)30(16-7-8-17-40(2)3)39-28-13-5-4-6-14-28/h9-12,15,20-21,25,28,30-32,39H,4-8,13-14,16-19,23-24H2,1-3H3,(H,37,43)/t25-,30+,31-,32+/m0/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476447
PNG
(2-chloro-3,4-dimethylphenyl (3S)-4- [N2,N6-bis(1-m...)
Show SMILES CC(C)NCCCC[C@@H](NC(C)C)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl
Show InChI InChI=1S/C31H46ClN5O4S/c1-20(2)33-14-8-7-11-25(35-21(3)4)30(39)37-16-15-36(19-26(37)29(38)34-18-24-10-9-17-42-24)31(40)41-27-13-12-22(5)23(6)28(27)32/h9-10,12-13,17,20-21,25-26,33,35H,7-8,11,14-16,18-19H2,1-6H3,(H,34,38)/t25-,26+/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476463
PNG
((2S)-1-[(2R)-2-[(4- carbamoylcyclohexyl)amino]-2-(...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@H](NC1CCC(CC1)C(N)=O)[C@H]1CC[C@@H](CC1)N1CCCCC1
Show InChI InChI=1S/C40H57N7O4S/c1-27-36(29-9-4-2-5-10-29)51-40(43-27)46-22-23-47(34(26-46)38(49)42-25-33-11-8-24-52-33)39(50)35(44-31-16-12-30(13-17-31)37(41)48)28-14-18-32(19-15-28)45-20-6-3-7-21-45/h2,4-5,8-11,24,27-28,30-32,34-36,44H,3,6-7,12-23,25-26H2,1H3,(H2,41,48)(H,42,49)/t27-,28-,30?,31?,32-,34-,35+,36+/m0/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476368
PNG
(US10875851, Example 24 | naphthalen-1-yl (3S)-3-{[...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)C(=O)Oc2cccc3ccccc23)ccc1CN
Show InChI InChI=1S/C40H53N5O5/c1-49-37-24-29(19-20-31(37)25-41)26-42-38(46)35-27-44(40(48)50-36-18-10-14-30-13-8-9-17-33(30)36)21-22-45(35)39(47)34(23-28-11-4-2-5-12-28)43-32-15-6-3-7-16-32/h8-10,13-14,17-20,24,28,32,34-35,43H,2-7,11-12,15-16,21-23,25-27,41H2,1H3,(H,42,46)/t34-,35+/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476433
PNG
(1-chloronaphthalen-2-yl (3S)-3-{[4- (aminomethyl)-...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@H](N)CCCCN(C)C)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN
Show InChI InChI=1S/C33H43ClN6O5/c1-38(2)15-7-6-10-26(36)32(42)40-17-16-39(33(43)45-28-14-13-23-8-4-5-9-25(23)30(28)34)21-27(40)31(41)37-20-22-11-12-24(19-35)29(18-22)44-3/h4-5,8-9,11-14,18,26-27H,6-7,10,15-17,19-21,35-36H2,1-3H3,(H,37,41)/t26-,27+/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476523
PNG
((2S)-N-[4-(aminomethyl)-3- chlorobenzyl]-1-[N-(1-m...)
Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1ccc(CN)c(Cl)c1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C37H54ClN7O3/c1-26(2)41-32(14-8-11-19-43-17-9-5-10-18-43)36(47)45-21-20-44(37-42-27(3)34(48-37)29-12-6-4-7-13-29)25-33(45)35(46)40-24-28-15-16-30(23-39)31(38)22-28/h4,6-7,12-13,15-16,22,26-27,32-34,41H,5,8-11,14,17-21,23-25,39H2,1-3H3,(H,40,46)/t27-,32+,33-,34+/m0/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476406
PNG
(2-chlorophenyl (3S)-4-{(2R)-2- (cyclohexylamino)-2...)
Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@H](NC1CCCCC1)C1CCN(CC1)S(=O)(=O)C1CC1
Show InChI InChI=1S/C33H44ClN5O6S2/c34-27-10-4-5-11-29(27)45-33(42)37-18-19-39(28(22-37)31(40)35-21-25-9-6-20-46-25)32(41)30(36-24-7-2-1-3-8-24)23-14-16-38(17-15-23)47(43,44)26-12-13-26/h4-6,9-11,20,23-24,26,28,30,36H,1-3,7-8,12-19,21-22H2,(H,35,40)/t28-,30+/m0/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476474
PNG
((2S)-1-[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6,...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN(C)C)N(C)C1CCC2(CCN(Cc3ccccc3)C2)CC1
Show InChI InChI=1S/C45H63N7O3S/c1-34-41(36-16-9-6-10-17-36)55-44(47-34)51-27-28-52(40(32-51)42(53)46-30-38-18-13-29-56-38)43(54)39(19-11-12-25-48(2)3)49(4)37-20-22-45(23-21-37)24-26-50(33-45)31-35-14-7-5-8-15-35/h5-10,13-18,29,34,37,39-41H,11-12,19-28,30-33H2,1-4H3,(H,46,53)/t34-,37?,39+,40-,41+,45?/m0/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476439
PNG
(2-chlorophenyl (3S)-4-[N-(2-benzyl- 2-azaspiro[4.5...)
Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN1CCOCC1)NC1CCC2(CCN(Cc3ccccc3)C2)CC1
Show InChI InChI=1S/C43H57ClN6O5S/c44-36-12-4-5-14-39(36)55-42(53)49-22-23-50(38(31-49)40(51)45-29-35-11-8-28-56-35)41(52)37(13-6-7-20-47-24-26-54-27-25-47)46-34-15-17-43(18-16-34)19-21-48(32-43)30-33-9-2-1-3-10-33/h1-5,8-12,14,28,34,37-38,46H,6-7,13,15-27,29-32H2,(H,45,51)/t34?,37-,38+,43?/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476426
PNG
(3-(aminomethyl)-2-chlorophenyl (3S)- 4-[N2-(2-benz...)
Show SMILES CS(=O)(=O)NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1cccc(CN)c1Cl
Show InChI InChI=1S/C41H56ClN7O6S2/c1-57(53,54)45-20-6-5-13-34(46-32-15-17-41(18-16-32)19-21-47(29-41)27-30-9-3-2-4-10-30)39(51)49-23-22-48(28-35(49)38(50)44-26-33-12-8-24-56-33)40(52)55-36-14-7-11-31(25-43)37(36)42/h2-4,7-12,14,24,32,34-35,45-46H,5-6,13,15-23,25-29,43H2,1H3,(H,44,50)/t32?,34-,35+,41?/m1/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476527
PNG
((2S)-[N-cyclohexyl-3-(1- cyclohexylpiperidin-4-yl)...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CC1CCN(CC1)C1CCCCC1)NC1CCCCC1
Show InChI InChI=1S/C40H58N6O3S/c1-29-37(31-12-5-2-6-13-31)49-40(42-29)45-23-24-46(36(28-45)38(47)41-27-34-18-11-25-50-34)39(48)35(43-32-14-7-3-8-15-32)26-30-19-21-44(22-20-30)33-16-9-4-10-17-33/h2,5-6,11-13,18,25,29-30,32-33,35-37,43H,3-4,7-10,14-17,19-24,26-28H2,1H3,(H,41,47)/t29-,35+,36-,37+/m0/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476514
PNG
((2S)-N-(3-chlorobenzyl)-4-[(4S,5S)-4- methyl-5-phe...)
Show SMILES CCC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccc(Cl)c1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C37H53ClN6O3/c1-4-27(2)40-32(18-9-12-21-42-19-10-6-11-20-42)36(46)44-23-22-43(37-41-28(3)34(47-37)30-15-7-5-8-16-30)26-33(44)35(45)39-25-29-14-13-17-31(38)24-29/h5,7-8,13-17,24,27-28,32-34,40H,4,6,9-12,18-23,25-26H2,1-3H3,(H,39,45)/t27?,28-,32+,33-,34+/m0/s1
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MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476407
PNG
(2-chlorophenyl (3S)-4-[(2R)-2- (cyclohexylamino)-2...)
Show SMILES CC(C)S(=O)(=O)N1CCC(CC1)[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C33H46ClN5O6S2/c1-23(2)47(43,44)38-16-14-24(15-17-38)30(36-25-9-4-3-5-10-25)32(41)39-19-18-37(33(42)45-29-13-7-6-12-27(29)34)22-28(39)31(40)35-21-26-11-8-20-46-26/h6-8,11-13,20,23-25,28,30,36H,3-5,9-10,14-19,21-22H2,1-2H3,(H,35,40)/t28-,30+/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476388
PNG
(1-chloronaphthalen-2-yl (3S)-3-{[4- (aminomethyl)-...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN
Show InChI InChI=1S/C40H52ClN5O5/c1-50-36-23-28(16-17-30(36)24-42)25-43-38(47)34-26-45(40(49)51-35-19-18-29-12-8-9-15-32(29)37(35)41)20-21-46(34)39(48)33(22-27-10-4-2-5-11-27)44-31-13-6-3-7-14-31/h8-9,12,15-19,23,27,31,33-34,44H,2-7,10-11,13-14,20-22,24-26,42H2,1H3,(H,43,47)/t33-,34+/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476436
PNG
(1-chloronaphthalen-2-yl (3S)-4-{N2- [4-(aminomethy...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCN(C)C)NC2CCC(CN)CC2)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN
Show InChI InChI=1S/C40H56ClN7O5/c1-46(2)19-7-6-10-33(45-31-16-12-27(23-42)13-17-31)39(50)48-21-20-47(40(51)53-35-18-15-29-8-4-5-9-32(29)37(35)41)26-34(48)38(49)44-25-28-11-14-30(24-43)36(22-28)52-3/h4-5,8-9,11,14-15,18,22,27,31,33-34,45H,6-7,10,12-13,16-17,19-21,23-26,42-43H2,1-3H3,(H,44,49)/t27?,31?,33-,34+/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476518
PNG
((2S)-1-{N-[4- (aminomethyl)cyclohexyl]-6- piperidi...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cc2cnccc2s1)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCC(CN)CC1
Show InChI InChI=1S/C41H58N8O3S/c1-29-38(31-10-4-2-5-11-31)52-41(45-29)48-22-23-49(36(28-48)39(50)44-27-34-24-32-26-43-18-17-37(32)53-34)40(51)35(46-33-15-13-30(25-42)14-16-33)12-6-9-21-47-19-7-3-8-20-47/h2,4-5,10-11,17-18,24,26,29-30,33,35-36,38,46H,3,6-9,12-16,19-23,25,27-28,42H2,1H3,(H,44,50)/t29-,30?,33?,35+,36-,38+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476373
PNG
(4-methylquinazolin-8-yl (3S)-4-(N,3- dicyclohexyl-...)
Show SMILES Cc1ncnc2c(OC(=O)N3CCN([C@@H](C3)C(=O)NCc3cccs3)C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)cccc12
Show InChI InChI=1S/C35H46N6O4S/c1-24-28-15-8-16-31(32(28)38-23-37-24)45-35(44)40-17-18-41(30(22-40)33(42)36-21-27-14-9-19-46-27)34(43)29(20-25-10-4-2-5-11-25)39-26-12-6-3-7-13-26/h8-9,14-16,19,23,25-26,29-30,39H,2-7,10-13,17-18,20-22H2,1H3,(H,36,42)/t29-,30+/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476425
PNG
(1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[N2-(2-b...)
Show SMILES CS(=O)(=O)NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1cccc2CNCCc12
Show InChI InChI=1S/C43H59N7O6S2/c1-58(54,55)46-21-6-5-13-37(47-34-15-18-43(19-16-34)20-23-48(31-43)29-32-9-3-2-4-10-32)41(52)50-25-24-49(30-38(50)40(51)45-28-35-12-8-26-57-35)42(53)56-39-14-7-11-33-27-44-22-17-36(33)39/h2-4,7-12,14,26,34,37-38,44,46-47H,5-6,13,15-25,27-31H2,1H3,(H,45,51)/t34?,37-,38+,43?/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476418
PNG
(1-chloronaphthalen-2-yl (3S)-3-{[4- (aminomethyl)-...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCNS(C)(=O)=O)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN
Show InChI InChI=1S/C48H62ClN7O7S/c1-62-43-28-35(15-16-37(43)29-50)30-51-45(57)41-32-55(47(59)63-42-18-17-36-12-6-7-13-39(36)44(42)49)26-27-56(41)46(58)40(14-8-9-24-52-64(2,60)61)53-38-19-21-48(22-20-38)23-25-54(33-48)31-34-10-4-3-5-11-34/h3-7,10-13,15-18,28,38,40-41,52-53H,8-9,14,19-27,29-33,50H2,1-2H3,(H,51,57)/t38?,40-,41+,48?/m1/s1
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n/an/a 3.70n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476459
PNG
((2S)-1-[N-(1-methylethyl)-6-piperidin- 1-yl-D-norl...)
Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C34H50N6O3S/c1-25(2)36-29(16-8-11-19-38-17-9-5-10-18-38)33(42)40-21-20-39(24-30(40)32(41)35-23-28-15-12-22-44-28)34-37-26(3)31(43-34)27-13-6-4-7-14-27/h4,6-7,12-15,22,25-26,29-31,36H,5,8-11,16-21,23-24H2,1-3H3,(H,35,41)/t26-,29+,30-,31+/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476517
PNG
((2S)-1-[N-(1-methylethyl)-6-piperidin- 1-yl-D-norl...)
Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cc2cnccc2s1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C37H51N7O3S/c1-26(2)40-31(14-8-11-19-42-17-9-5-10-18-42)36(46)44-21-20-43(37-41-27(3)34(47-37)28-12-6-4-7-13-28)25-32(44)35(45)39-24-30-22-29-23-38-16-15-33(29)48-30/h4,6-7,12-13,15-16,22-23,26-27,31-32,34,40H,5,8-11,14,17-21,24-25H2,1-3H3,(H,39,45)/t27-,31+,32-,34+/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476372
PNG
(US10875851, Example 28 | naphthalen-1-yl (3S)-3-{[...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)C(=O)Oc2cccc3ccccc23)ccc1CN
Show InChI InChI=1S/C50H64N6O5/c1-60-46-30-38(19-20-40(46)31-51)32-52-47(57)44-34-55(49(59)61-45-18-10-16-39-15-8-9-17-42(39)45)27-28-56(44)48(58)43(29-36-11-4-2-5-12-36)53-41-21-23-50(24-22-41)25-26-54(35-50)33-37-13-6-3-7-14-37/h3,6-10,13-20,30,36,41,43-44,53H,2,4-5,11-12,21-29,31-35,51H2,1H3,(H,52,57)/t41?,43-,44+,50?/m1/s1
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n/an/a 3.90n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476420
PNG
(3-(aminomethyl)phenyl (3S)-3-{[4- (aminomethyl)-3-...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCNS(C)(=O)=O)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)C(=O)Oc2cccc(CN)c2)ccc1CN
Show InChI InChI=1S/C45H64N8O7S/c1-59-41-26-35(14-15-36(41)28-47)29-48-42(54)40-31-52(44(56)60-38-12-8-11-34(25-38)27-46)23-24-53(40)43(55)39(13-6-7-21-49-61(2,57)58)50-37-16-18-45(19-17-37)20-22-51(32-45)30-33-9-4-3-5-10-33/h3-5,8-12,14-15,25-26,37,39-40,49-50H,6-7,13,16-24,27-32,46-47H2,1-2H3,(H,48,54)/t37?,39-,40+,45?/m1/s1
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n/an/a 4.10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476380
PNG
(1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-(N,3-dic...)
Show SMILES O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1)C(=O)Oc1cccc2CNCCc12
Show InChI InChI=1S/C35H49N5O4S/c41-33(37-23-28-14-8-20-45-28)31-24-39(35(43)44-32-15-7-11-26-22-36-17-16-29(26)32)18-19-40(31)34(42)30(21-25-9-3-1-4-10-25)38-27-12-5-2-6-13-27/h7-8,11,14-15,20,25,27,30-31,36,38H,1-6,9-10,12-13,16-19,21-24H2,(H,37,41)/t30-,31+/m1/s1
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n/an/a 4.10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476405
PNG
(2-chlorophenyl (3S)-4-{(2R)-2- (cyclohexylamino)-2...)
Show SMILES CCS(=O)(=O)N1CCC(CC1)[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C32H44ClN5O6S2/c1-2-46(42,43)37-16-14-23(15-17-37)29(35-24-9-4-3-5-10-24)31(40)38-19-18-36(32(41)44-28-13-7-6-12-26(28)33)22-27(38)30(39)34-21-25-11-8-20-45-25/h6-8,11-13,20,23-24,27,29,35H,2-5,9-10,14-19,21-22H2,1H3,(H,34,39)/t27-,29+/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476362
PNG
(US10875851, Example 18 | quinazolin-8-yl (3S)-4-(N...)
Show SMILES O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1)C(=O)Oc1cccc2cncnc12
Show InChI InChI=1S/C34H44N6O4S/c41-32(36-21-27-14-8-18-45-27)29-22-39(34(43)44-30-15-7-11-25-20-35-23-37-31(25)30)16-17-40(29)33(42)28(19-24-9-3-1-4-10-24)38-26-12-5-2-6-13-26/h7-8,11,14-15,18,20,23-24,26,28-29,38H,1-6,9-10,12-13,16-17,19,21-22H2,(H,36,41)/t28-,29+/m1/s1
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n/an/a 4.5n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476421
PNG
(2-chlorophenyl (3S)-4-[N-cyclohexyl- 6-(1,1-dioxid...)
Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN1CCCS1(=O)=O)NC1CCCCC1
Show InChI InChI=1S/C32H44ClN5O6S2/c33-26-13-4-5-15-29(26)44-32(41)36-18-19-38(28(23-36)30(39)34-22-25-12-8-20-45-25)31(40)27(35-24-10-2-1-3-11-24)14-6-7-16-37-17-9-21-46(37,42)43/h4-5,8,12-13,15,20,24,27-28,35H,1-3,6-7,9-11,14,16-19,21-23H2,(H,34,39)/t27-,28+/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476522
PNG
((2S)-N-{[4-(aminomethyl)thiophen-2- yl]methyl}-1-[...)
Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cc(CN)cs1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C35H53N7O3S/c1-25(2)38-30(14-8-11-17-40-15-9-5-10-16-40)34(44)42-19-18-41(35-39-26(3)32(45-35)28-12-6-4-7-13-28)23-31(42)33(43)37-22-29-20-27(21-36)24-46-29/h4,6-7,12-13,20,24-26,30-32,38H,5,8-11,14-19,21-23,36H2,1-3H3,(H,37,43)/t26-,30+,31-,32+/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476403
PNG
(4-(aminomethyl)naphthalen-1-yl (3S)- 4-[N-(2-benzy...)
Show SMILES NCc1ccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CC2CCCCC2)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)c2ccccc12
Show InChI InChI=1S/C47H60N6O4S/c48-29-36-17-18-43(40-16-8-7-15-39(36)40)57-46(56)52-25-26-53(42(32-52)44(54)49-30-38-14-9-27-58-38)45(55)41(28-34-10-3-1-4-11-34)50-37-19-21-47(22-20-37)23-24-51(33-47)31-35-12-5-2-6-13-35/h2,5-9,12-18,27,34,37,41-42,50H,1,3-4,10-11,19-26,28-33,48H2,(H,49,54)/t37?,41-,42+,47?/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476455
PNG
(2-chloro-3,4-dimethylphenyl (3S)-4- (6-piperidin-1...)
Show SMILES Cc1ccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@H](N)CCCCN2CCCCC2)c(Cl)c1C
Show InChI InChI=1S/C30H42ClN5O4S/c1-21-11-12-26(27(31)22(21)2)40-30(39)35-16-17-36(25(20-35)28(37)33-19-23-9-8-18-41-23)29(38)24(32)10-4-7-15-34-13-5-3-6-14-34/h8-9,11-12,18,24-25H,3-7,10,13-17,19-20,32H2,1-2H3,(H,33,37)/t24-,25+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476461
PNG
((2S)-4-{(4S,5S)-5-[3- (aminomethyl)phenyl]-4-methy...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1cccc(CN)c1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCNS(C)(=O)=O)NC1CCCCC1
Show InChI InChI=1S/C34H52N7O5S2/c1-24-31(26-11-8-10-25(20-26)21-35)46-34(38-24)40-17-18-41(30(23-40)32(42)36-22-28-14-9-19-47-28)33(43)29(39-27-12-4-3-5-13-27)15-6-7-16-37-48(2,44)45/h8-11,14,19-20,24,27,29-31,37-39H,3-7,12-13,15-18,21-23,35H2,1-2H3,(H,36,42)/t24-,29+,30-,31+/m0/s1
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n/an/a 5.20n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476376
PNG
(5-fluoroquinolin-8-yl (3S)-4-(N,3- dicyclohexyl-D-...)
Show SMILES Fc1ccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)c2ncccc12
Show InChI InChI=1S/C35H44FN5O4S/c36-28-15-16-31(32-27(28)14-7-17-37-32)45-35(44)40-18-19-41(30(23-40)33(42)38-22-26-13-8-20-46-26)34(43)29(21-24-9-3-1-4-10-24)39-25-11-5-2-6-12-25/h7-8,13-17,20,24-25,29-30,39H,1-6,9-12,18-19,21-23H2,(H,38,42)/t29-,30+/m1/s1
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n/an/a 5.20n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476381
PNG
(1,2,3,4-tetrahydroisoquinolin-8-yl (3S)-4-(N,3-dic...)
Show SMILES O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1)C(=O)Oc1cccc2CCNCc12
Show InChI InChI=1S/C35H49N5O4S/c41-33(37-22-28-14-8-20-45-28)31-24-39(35(43)44-32-15-7-11-26-16-17-36-23-29(26)32)18-19-40(31)34(42)30(21-25-9-3-1-4-10-25)38-27-12-5-2-6-13-27/h7-8,11,14-15,20,25,27,30-31,36,38H,1-6,9-10,12-13,16-19,21-24H2,(H,37,41)/t30-,31+/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476464
PNG
((2S)-1-[(2R)-2-[(1- methylethyl)amino]-2-{trans-4-...)
Show SMILES CC(C)N[C@H]([C@H]1CC[C@@H](CC1)NC(C)C)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C34H50N6O3S/c1-22(2)36-27-15-13-25(14-16-27)30(37-23(3)4)33(42)40-18-17-39(21-29(40)32(41)35-20-28-12-9-19-44-28)34-38-24(5)31(43-34)26-10-7-6-8-11-26/h6-12,19,22-25,27,29-31,36-37H,13-18,20-21H2,1-5H3,(H,35,41)/t24-,25-,27-,29-,30+,31+/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476419
PNG
(3-[amino(methoxy)methyl]phenyl (3S)-4-[N2-(2-benzy...)
Show SMILES COC(N)c1cccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CCCCNS(C)(=O)=O)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)c1
Show InChI InChI=1S/C42H59N7O7S2/c1-55-38(43)32-12-8-13-34(26-32)56-41(52)48-23-24-49(37(29-48)39(50)44-27-35-14-9-25-57-35)40(51)36(15-6-7-21-45-58(2,53)54)46-33-16-18-42(19-17-33)20-22-47(30-42)28-31-10-4-3-5-11-31/h3-5,8-14,25-26,33,36-38,45-46H,6-7,15-24,27-30,43H2,1-2H3,(H,44,50)/t33?,36-,37+,38?,42?/m1/s1
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n/an/a 5.70n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476489
PNG
((2S)-N-[(3-chloro-1H-indol-5- yl)methyl]-4-(4,4-di...)
Show SMILES CN(C)CCCC[C@@H](N(C)C)C(=O)N1CCN(C[C@H]1C(=O)NCc1ccc2[nH]cc(Cl)c2c1)C1=NC(C)(C)C(O1)c1ccccc1
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n/an/a 5.70n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476350
PNG
(2-chlorophenyl (3S)-4-[N-(2-benzyl- 2-azaspiro[4.5...)
Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CC1CCCCC1)NC1CCC2(CCN(Cc3ccccc3)C2)CC1
Show InChI InChI=1S/C42H54ClN5O4S/c43-35-15-7-8-16-38(35)52-41(51)47-23-24-48(37(29-47)39(49)44-27-34-14-9-25-53-34)40(50)36(26-31-10-3-1-4-11-31)45-33-17-19-42(20-18-33)21-22-46(30-42)28-32-12-5-2-6-13-32/h2,5-9,12-16,25,31,33,36-37,45H,1,3-4,10-11,17-24,26-30H2,(H,44,49)/t33?,36-,37+,42?/m1/s1
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n/an/a 5.80n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476374
PNG
(US10875851, Example 30 | quinolin-8-yl (3S)-4-(N,3...)
Show SMILES O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1)C(=O)Oc1cccc2cccnc12
Show InChI InChI=1S/C35H45N5O4S/c41-33(37-23-28-16-9-21-45-28)30-24-39(35(43)44-31-17-7-12-26-13-8-18-36-32(26)31)19-20-40(30)34(42)29(22-25-10-3-1-4-11-25)38-27-14-5-2-6-15-27/h7-9,12-13,16-18,21,25,27,29-30,38H,1-6,10-11,14-15,19-20,22-24H2,(H,37,41)/t29-,30+/m1/s1
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n/an/a 5.80n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476349
PNG
(2-chlorophenyl (3S)-3-{[4- (aminomethyl)benzyl]car...)
Show SMILES NCc1ccc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)C(=O)Oc2ccccc2Cl)cc1
Show InChI InChI=1S/C35H48ClN5O4/c36-29-13-7-8-14-32(29)45-35(44)40-19-20-41(31(24-40)33(42)38-23-27-17-15-26(22-37)16-18-27)34(43)30(21-25-9-3-1-4-10-25)39-28-11-5-2-6-12-28/h7-8,13-18,25,28,30-31,39H,1-6,9-12,19-24,37H2,(H,38,42)/t30-,31+/m1/s1
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n/an/a 5.90n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476386
PNG
(2-chlorophenyl (3S)-4-{(2R)-2- (cyclohexylamino)-2...)
Show SMILES CS(=O)(=O)N1CCC(CC1)[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C31H42ClN5O6S2/c1-45(41,42)36-15-13-22(14-16-36)28(34-23-8-3-2-4-9-23)30(39)37-18-17-35(31(40)43-27-12-6-5-11-25(27)32)21-26(37)29(38)33-20-24-10-7-19-44-24/h5-7,10-12,19,22-23,26,28,34H,2-4,8-9,13-18,20-21H2,1H3,(H,33,38)/t26-,28+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476450
PNG
(2-chloro-3,4-dimethylphenyl (3S)-3- {[4-(aminometh...)
Show SMILES CC[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1ccc(CN)c(OC)c1)C(=O)Oc1ccc(C)c(C)c1Cl
Show InChI InChI=1S/C33H46ClN5O5/c1-5-26(37-25-9-7-6-8-10-25)32(41)39-16-15-38(33(42)44-28-14-11-21(2)22(3)30(28)34)20-27(39)31(40)36-19-23-12-13-24(18-35)29(17-23)43-4/h11-14,17,25-27,37H,5-10,15-16,18-20,35H2,1-4H3,(H,36,40)/t26-,27+/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476350
PNG
(2-chlorophenyl (3S)-4-[N-(2-benzyl- 2-azaspiro[4.5...)
Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CC1CCCCC1)NC1CCC2(CCN(Cc3ccccc3)C2)CC1
Show InChI InChI=1S/C42H54ClN5O4S/c43-35-15-7-8-16-38(35)52-41(51)47-23-24-48(37(29-47)39(49)44-27-34-14-9-25-53-34)40(50)36(26-31-10-3-1-4-11-31)45-33-17-19-42(20-18-33)21-22-46(30-42)28-32-12-5-2-6-13-32/h2,5-9,12-16,25,31,33,36-37,45H,1,3-4,10-11,17-24,26-30H2,(H,44,49)/t33?,36-,37+,42?/m1/s1
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n/an/a 6.60n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476477
PNG
((2S)-1-{N2-[4- (aminomethyl)cyclohexyl]-N6,N6- dim...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN(C)C)NC1CCC(CN)CC1
Show InChI InChI=1S/C35H53N7O3S/c1-25-32(27-10-5-4-6-11-27)45-35(38-25)41-19-20-42(31(24-41)33(43)37-23-29-12-9-21-46-29)34(44)30(13-7-8-18-40(2)3)39-28-16-14-26(22-36)15-17-28/h4-6,9-12,21,25-26,28,30-32,39H,7-8,13-20,22-24,36H2,1-3H3,(H,37,43)/t25-,26?,28?,30+,31-,32+/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476519
PNG
((2S)-N-(3-chlorobenzyl)-1-[N-(1- methylethyl)-6-pi...)
Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccc(Cl)c1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C36H51ClN6O3/c1-26(2)39-31(17-8-11-20-41-18-9-5-10-19-41)35(45)43-22-21-42(36-40-27(3)33(46-36)29-14-6-4-7-15-29)25-32(43)34(44)38-24-28-13-12-16-30(37)23-28/h4,6-7,12-16,23,26-27,31-33,39H,5,8-11,17-22,24-25H2,1-3H3,(H,38,44)/t27-,31+,32-,33+/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476489
PNG
((2S)-N-[(3-chloro-1H-indol-5- yl)methyl]-4-(4,4-di...)
Show SMILES CN(C)CCCC[C@@H](N(C)C)C(=O)N1CCN(C[C@H]1C(=O)NCc1ccc2[nH]cc(Cl)c2c1)C1=NC(C)(C)C(O1)c1ccccc1
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n/an/a 6.70n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476365
PNG
(4-(aminomethyl)-2-chlorophenyl (3S)- 4-(N,3-dicycl...)
Show SMILES NCc1ccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)c(Cl)c1
Show InChI InChI=1S/C33H46ClN5O4S/c34-27-18-24(20-35)13-14-30(27)43-33(42)38-15-16-39(29(22-38)31(40)36-21-26-12-7-17-44-26)32(41)28(19-23-8-3-1-4-9-23)37-25-10-5-2-6-11-25/h7,12-14,17-18,23,25,28-29,37H,1-6,8-11,15-16,19-22,35H2,(H,36,40)/t28-,29+/m1/s1
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n/an/a 6.70n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476510
PNG
((2S)-1-[N2,N6-bis(1-methylethyl)-D- lysyl]-N-(3-ch...)
Show SMILES CC(C)NCCCC[C@@H](NC(C)C)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccc(Cl)c1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C34H49ClN6O3/c1-23(2)36-17-10-9-16-29(38-24(3)4)33(43)41-19-18-40(34-39-25(5)31(44-34)27-13-7-6-8-14-27)22-30(41)32(42)37-21-26-12-11-15-28(35)20-26/h6-8,11-15,20,23-25,29-31,36,38H,9-10,16-19,21-22H2,1-5H3,(H,37,42)/t25-,29+,30-,31+/m0/s1
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n/an/a 6.80n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476467
PNG
((2S)-1-[N2-cyclohexyl-N6- (methylsulfonyl)-D-lysyl...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCNS(C)(=O)=O)NC1CCCCC1
Show InChI InChI=1S/C33H48N6O5S2/c1-24-30(25-12-5-3-6-13-25)44-33(36-24)38-19-20-39(29(23-38)31(40)34-22-27-16-11-21-45-27)32(41)28(37-26-14-7-4-8-15-26)17-9-10-18-35-46(2,42)43/h3,5-6,11-13,16,21,24,26,28-30,35,37H,4,7-10,14-15,17-20,22-23H2,1-2H3,(H,34,40)/t24-,28+,29-,30+/m0/s1
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n/an/a 7n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476442
PNG
(2-chloro-3,4-dimethylphenyl (3S)-4- (N6,N6-dimethy...)
Show SMILES CN(C)CCCC[C@@H](N)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl
Show InChI InChI=1S/C27H38ClN5O4S/c1-18-10-11-23(24(28)19(18)2)37-27(36)32-13-14-33(26(35)21(29)9-5-6-12-31(3)4)22(17-32)25(34)30-16-20-8-7-15-38-20/h7-8,10-11,15,21-22H,5-6,9,12-14,16-17,29H2,1-4H3,(H,30,34)/t21-,22+/m1/s1
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n/an/a 7.20n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476497
PNG
((2S)-N-[4-(aminomethyl)-3- methoxybenzyl]-4-[(5S)-...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCN(C)C)N(C)C)C2=NC(C)(C)[C@@H](O2)c2ccccc2)ccc1CN
Show InChI InChI=1S/C35H53N7O4/c1-35(2)31(26-13-9-8-10-14-26)46-34(38-35)41-19-20-42(33(44)28(40(5)6)15-11-12-18-39(3)4)29(24-41)32(43)37-23-25-16-17-27(22-36)30(21-25)45-7/h8-10,13-14,16-17,21,28-29,31H,11-12,15,18-20,22-24,36H2,1-7H3,(H,37,43)/t28-,29+,31+/m1/s1
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n/an/a 7.40n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476438
PNG
(2-chloro-3,4-dimethylphenyl (3S)-4- (N,3-dicyclohe...)
Show SMILES Cc1ccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)c(Cl)c1C
Show InChI InChI=1S/C34H47ClN4O4S/c1-23-15-16-30(31(35)24(23)2)43-34(42)38-17-18-39(29(22-38)32(40)36-21-27-14-9-19-44-27)33(41)28(20-25-10-5-3-6-11-25)37-26-12-7-4-8-13-26/h9,14-16,19,25-26,28-29,37H,3-8,10-13,17-18,20-22H2,1-2H3,(H,36,40)/t28-,29+/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476398
PNG
(2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4....)
Show SMILES CS(=O)(=O)NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C40H53ClN6O6S2/c1-55(51,52)43-21-8-7-14-34(44-31-16-18-40(19-17-31)20-22-45(29-40)27-30-10-3-2-4-11-30)38(49)47-24-23-46(39(50)53-36-15-6-5-13-33(36)41)28-35(47)37(48)42-26-32-12-9-25-54-32/h2-6,9-13,15,25,31,34-35,43-44H,7-8,14,16-24,26-29H2,1H3,(H,42,48)/t31?,34-,35+,40?/m1/s1
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n/an/a 8.10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476462
PNG
((2S)-N-[4-(aminomethyl)-3- methoxybenzyl]-1-[N-(1-...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCN2CCCCC2)NC(C)C)C2=N[C@@H](C)[C@@H](O2)c2ccccc2)ccc1CN
Show InChI InChI=1S/C38H57N7O4/c1-27(2)41-32(15-9-12-20-43-18-10-6-11-19-43)37(47)45-22-21-44(38-42-28(3)35(49-38)30-13-7-5-8-14-30)26-33(45)36(46)40-25-29-16-17-31(24-39)34(23-29)48-4/h5,7-8,13-14,16-17,23,27-28,32-33,35,41H,6,9-12,15,18-22,24-26,39H2,1-4H3,(H,40,46)/t28-,32+,33-,35+/m0/s1
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n/an/a 8.10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476512
PNG
((2S)-4-[(4S,5S)-5-(3-bromophenyl)-4- methyl-4,5-di...)
Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccc(Cl)c1)C1=N[C@@H](C)[C@@H](O1)c1cccc(Br)c1
Show InChI InChI=1S/C36H50BrClN6O3/c1-25(2)40-31(15-5-8-18-42-16-6-4-7-17-42)35(46)44-20-19-43(24-32(44)34(45)39-23-27-11-9-14-30(38)21-27)36-41-26(3)33(47-36)28-12-10-13-29(37)22-28/h9-14,21-22,25-26,31-33,40H,4-8,15-20,23-24H2,1-3H3,(H,39,45)/t26-,31+,32-,33+/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476429
PNG
(2-chlorophenyl (3S)-3-{[4- (aminomethyl)-3- methox...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCNS(C)(=O)=O)NC2CCC3(CCN(Cc4ccccc4)C3)CC2)C(=O)Oc2ccccc2Cl)ccc1CN
Show InChI InChI=1S/C44H60ClN7O7S/c1-58-40-26-33(15-16-34(40)27-46)28-47-41(53)38-30-51(43(55)59-39-14-7-6-12-36(39)45)24-25-52(38)42(54)37(13-8-9-22-48-60(2,56)57)49-35-17-19-44(20-18-35)21-23-50(31-44)29-32-10-4-3-5-11-32/h3-7,10-12,14-16,26,35,37-38,48-49H,8-9,13,17-25,27-31,46H2,1-2H3,(H,47,53)/t35?,37-,38+,44?/m1/s1
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n/an/a 8.30n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476370
PNG
(US10875851, Example 26 | naphthalen-1-yl (3S)-3-{[...)
Show SMILES NCc1ccc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)C(=O)Oc2cccc3ccccc23)cc1
Show InChI InChI=1S/C39H51N5O4/c40-25-29-18-20-30(21-19-29)26-41-37(45)35-27-43(39(47)48-36-17-9-13-31-12-7-8-16-33(31)36)22-23-44(35)38(46)34(24-28-10-3-1-4-11-28)42-32-14-5-2-6-15-32/h7-9,12-13,16-21,28,32,34-35,42H,1-6,10-11,14-15,22-27,40H2,(H,41,45)/t34-,35+/m1/s1
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n/an/a 8.40n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476457
PNG
(1-chloronaphthalen-2-yl (3S)-4-[N2- cyclopentyl-N~...)
Show SMILES CS(=O)(=O)NCCCC[C@@H](NC1CCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc2ccccc2c1Cl
Show InChI InChI=1S/C33H42ClN5O6S2/c1-47(43,44)36-17-7-6-14-27(37-24-10-3-4-11-24)32(41)39-19-18-38(22-28(39)31(40)35-21-25-12-8-20-46-25)33(42)45-29-16-15-23-9-2-5-13-26(23)30(29)34/h2,5,8-9,12-13,15-16,20,24,27-28,36-37H,3-4,6-7,10-11,14,17-19,21-22H2,1H3,(H,35,40)/t27-,28+/m1/s1
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n/an/a 8.40n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476359
PNG
(US10875851, Example 15 | US10875851, Example 17 | ...)
Show SMILES O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)Oc1cccc2ccccc12
Show InChI InChI=1S/C46H57N5O4S/c52-43(47-30-38-17-10-28-56-38)41-32-50(45(54)55-42-19-9-16-36-15-7-8-18-39(36)42)26-27-51(41)44(53)40(29-34-11-3-1-4-12-34)48-37-20-22-46(23-21-37)24-25-49(33-46)31-35-13-5-2-6-14-35/h2,5-10,13-19,28,34,37,40-41,48H,1,3-4,11-12,20-27,29-33H2,(H,47,52)/t37?,40-,41+,46?/m1/s1
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n/an/a 8.40n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476506
PNG
((2S)-N-[(3-chloro-1H-indol-5- yl)methyl]-4-[(4S,5S...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1ccc2[nH]cc(Cl)c2c1)C(=O)[C@H](N)CCCCN1CCCCC1
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n/an/a 8.40n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476413
PNG
(2-chlorophenyl (3S)-4-{(2R)-2- (cyclohexylamino)-2...)
Show SMILES CC(C)(C)C(=O)N1CCC(CC1)[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C35H48ClN5O5S/c1-35(2,3)33(44)39-17-15-24(16-18-39)30(38-25-10-5-4-6-11-25)32(43)41-20-19-40(34(45)46-29-14-8-7-13-27(29)36)23-28(41)31(42)37-22-26-12-9-21-47-26/h7-9,12-14,21,24-25,28,30,38H,4-6,10-11,15-20,22-23H2,1-3H3,(H,37,42)/t28-,30+/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476485
PNG
((2S)-1-[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6,...)
Show SMILES CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C1=NC(C)(C)CO1
Show InChI InChI=1S/C39H59N7O3S/c1-38(2)29-49-37(42-38)45-22-23-46(34(27-45)35(47)40-25-32-13-10-24-50-32)36(48)33(14-8-9-20-43(3)4)41-31-15-17-39(18-16-31)19-21-44(28-39)26-30-11-6-5-7-12-30/h5-7,10-13,24,31,33-34,41H,8-9,14-23,25-29H2,1-4H3,(H,40,47)/t31?,33-,34+,39?/m1/s1
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n/an/a 9.20n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476487
PNG
((2S)-1[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6,N...)
Show SMILES C[C@H]1N=C(O[C@@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN(C)C)NC1CCC2(CCN(Cc3ccccc3)C2)CC1
Show InChI InChI=1S/C44H61N7O3S/c1-33-40(35-15-8-5-9-16-35)54-43(46-33)50-26-27-51(39(31-50)41(52)45-29-37-17-12-28-55-37)42(53)38(18-10-11-24-48(2)3)47-36-19-21-44(22-20-36)23-25-49(32-44)30-34-13-6-4-7-14-34/h4-9,12-17,28,33,36,38-40,47H,10-11,18-27,29-32H2,1-3H3,(H,45,52)/t33-,36?,38-,39+,40+,44?/m1/s1
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n/an/a 9.40n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476465
PNG
((2S)-1-{N-(1-methylethyl)-3-[1-(1- methylethyl)pip...)
Show SMILES CC(C)N[C@H](CC1CCN(CC1)C(C)C)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C34H50N6O3S/c1-23(2)36-29(20-26-13-15-38(16-14-26)24(3)4)33(42)40-18-17-39(22-30(40)32(41)35-21-28-12-9-19-44-28)34-37-25(5)31(43-34)27-10-7-6-8-11-27/h6-12,19,23-26,29-31,36H,13-18,20-22H2,1-5H3,(H,35,41)/t25-,29+,30-,31+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476472
PNG
((2S)-1-[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6-...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCNS(C)(=O)=O)NC1CCC2(CCN(Cc3ccccc3)C2)CC1
Show InChI InChI=1S/C43H59N7O5S2/c1-32-39(34-14-7-4-8-15-34)55-42(46-32)49-25-26-50(38(30-49)40(51)44-28-36-16-11-27-56-36)41(52)37(17-9-10-23-45-57(2,53)54)47-35-18-20-43(21-19-35)22-24-48(31-43)29-33-12-5-3-6-13-33/h3-8,11-16,27,32,35,37-39,45,47H,9-10,17-26,28-31H2,1-2H3,(H,44,51)/t32-,35?,37+,38-,39+,43?/m0/s1
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n/an/a 10.2n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476478
PNG
((2S)-1-[N2-cyclohexyl-N6- (methylsulfonyl)-D-lysyl...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1cccc(C)c1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCNS(C)(=O)=O)NC1CCCCC1
Show InChI InChI=1S/C34H50N6O5S2/c1-24-11-9-12-26(21-24)31-25(2)37-34(45-31)39-18-19-40(30(23-39)32(41)35-22-28-15-10-20-46-28)33(42)29(38-27-13-5-4-6-14-27)16-7-8-17-36-47(3,43)44/h9-12,15,20-21,25,27,29-31,36,38H,4-8,13-14,16-19,22-23H2,1-3H3,(H,35,41)/t25-,29+,30-,31+/m0/s1
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n/an/a 10.3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476400
PNG
(2-chloro-3-cyanophenyl (3S)-4-(N,3- dicyclohexyl-D...)
Show SMILES Clc1c(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)cccc1C#N
Show InChI InChI=1S/C33H42ClN5O4S/c34-30-24(20-35)11-7-15-29(30)43-33(42)38-16-17-39(28(22-38)31(40)36-21-26-14-8-18-44-26)32(41)27(19-23-9-3-1-4-10-23)37-25-12-5-2-6-13-25/h7-8,11,14-15,18,23,25,27-28,37H,1-6,9-10,12-13,16-17,19,21-22H2,(H,36,40)/t27-,28+/m1/s1
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n/an/a 10.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476415
PNG
(1-chloronaphthalen-2-yl (3S)-4-[N2- (2-benzyl-2-az...)
Show SMILES CS(=O)(=O)NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc2ccccc2c1Cl
Show InChI InChI=1S/C44H55ClN6O6S2/c1-59(55,56)47-23-8-7-15-37(48-34-18-20-44(21-19-34)22-24-49(31-44)29-32-10-3-2-4-11-32)42(53)51-26-25-50(30-38(51)41(52)46-28-35-13-9-27-58-35)43(54)57-39-17-16-33-12-5-6-14-36(33)40(39)45/h2-6,9-14,16-17,27,34,37-38,47-48H,7-8,15,18-26,28-31H2,1H3,(H,46,52)/t34?,37-,38+,44?/m1/s1
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n/an/a 10.6n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476410
PNG
(2-chlorophenyl (3S)-4-[(2R)-2- (cyclohexylamino)-2...)
Show SMILES CCC(=O)N1CCC(CC1)[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C33H44ClN5O5S/c1-2-29(40)37-16-14-23(15-17-37)30(36-24-9-4-3-5-10-24)32(42)39-19-18-38(33(43)44-28-13-7-6-12-26(28)34)22-27(39)31(41)35-21-25-11-8-20-45-25/h6-8,11-13,20,23-24,27,30,36H,2-5,9-10,14-19,21-22H2,1H3,(H,35,41)/t27-,30+/m0/s1
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n/an/a 10.9n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476350
PNG
(2-chlorophenyl (3S)-4-[N-(2-benzyl- 2-azaspiro[4.5...)
Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CC1CCCCC1)NC1CCC2(CCN(Cc3ccccc3)C2)CC1
Show InChI InChI=1S/C42H54ClN5O4S/c43-35-15-7-8-16-38(35)52-41(51)47-23-24-48(37(29-47)39(49)44-27-34-14-9-25-53-34)40(50)36(26-31-10-3-1-4-11-31)45-33-17-19-42(20-18-33)21-22-46(30-42)28-32-12-5-2-6-13-32/h2,5-9,12-16,25,31,33,36-37,45H,1,3-4,10-11,17-24,26-30H2,(H,44,49)/t33?,36-,37+,42?/m1/s1
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n/an/a 11.7n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476360
PNG
(US10875851, Example 16 | naphthalen-1-yl (3S)-4-[N...)
Show SMILES NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1cccc2ccccc12
Show InChI InChI=1S/C43H54N6O4S/c44-23-7-6-16-37(46-34-18-20-43(21-19-34)22-24-47(31-43)29-32-10-2-1-3-11-32)41(51)49-26-25-48(30-38(49)40(50)45-28-35-14-9-27-54-35)42(52)53-39-17-8-13-33-12-4-5-15-36(33)39/h1-5,8-15,17,27,34,37-38,46H,6-7,16,18-26,28-31,44H2,(H,45,50)/t34?,37-,38+,43?/m1/s1
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n/an/a 11.8n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476440
PNG
((2S)-1-[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N2,...)
Show SMILES CN(C)CCCC[C@@H](N(C)C1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Cc1cccc2CNCCc12
Show InChI InChI=1S/C46H65N7O3S/c1-49(2)24-8-7-16-41(50(3)38-17-20-46(21-18-38)22-25-51(34-46)32-35-11-5-4-6-12-35)45(56)53-27-26-52(33-42(53)44(55)48-31-39-15-10-28-57-39)43(54)29-36-13-9-14-37-30-47-23-19-40(36)37/h4-6,9-15,28,38,41-42,47H,7-8,16-27,29-34H2,1-3H3,(H,48,55)/t38?,41-,42+,46?/m1/s1
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n/an/a 11.9n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476435
PNG
(2-chlorophenyl (3S)-4-{N2-[4- (aminomethyl)cyclohe...)
Show SMILES CN(C)CCCC[C@@H](NC1CCC(CN)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C32H47ClN6O4S/c1-37(2)16-6-5-10-27(36-24-14-12-23(20-34)13-15-24)31(41)39-18-17-38(32(42)43-29-11-4-3-9-26(29)33)22-28(39)30(40)35-21-25-8-7-19-44-25/h3-4,7-9,11,19,23-24,27-28,36H,5-6,10,12-18,20-22,34H2,1-2H3,(H,35,40)/t23?,24?,27-,28+/m1/s1
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n/an/a 12.3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476498
PNG
((2S)-N-(4-carbamoyl-3- methoxybenzyl)-4-[(5S)-4,4-...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCN(C)C)N(C)C)C2=NC(C)(C)[C@@H](O2)c2ccccc2)ccc1C(N)=O
Show InChI InChI=1S/C35H51N7O5/c1-35(2)30(25-13-9-8-10-14-25)47-34(38-35)41-19-20-42(33(45)27(40(5)6)15-11-12-18-39(3)4)28(23-41)32(44)37-22-24-16-17-26(31(36)43)29(21-24)46-7/h8-10,13-14,16-17,21,27-28,30H,11-12,15,18-20,22-23H2,1-7H3,(H2,36,43)(H,37,44)/t27-,28+,30+/m1/s1
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n/an/a 12.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476513
PNG
((2S)-4[5-(3-cyanophenyl)-4-methyl- 4,5-dihydro-1,3...)
Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C1=NC(C)[C@@H](O1)c1cccc(c1)C#N
Show InChI InChI=1S/C35H49N7O3S/c1-25(2)38-30(14-5-8-17-40-15-6-4-7-16-40)34(44)42-19-18-41(24-31(42)33(43)37-23-29-13-10-20-46-29)35-39-26(3)32(45-35)28-12-9-11-27(21-28)22-36/h9-13,20-21,25-26,30-32,38H,4-8,14-19,23-24H2,1-3H3,(H,37,43)/t26?,30-,31+,32-/m1/s1
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n/an/a 12.5n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476492
PNG
((2S)-N-[4-(aminomethyl)-3- fluorobenzyl]-4-(4,4-di...)
Show SMILES CN(C)CCCC[C@@H](N(C)C)C(=O)N1CCN(C[C@H]1C(=O)NCc1ccc(CN)c(F)c1)C1=NC(C)(C)C(O1)c1ccccc1
Show InChI InChI=1S/C34H50FN7O3/c1-34(2)30(25-12-8-7-9-13-25)45-33(38-34)41-18-19-42(32(44)28(40(5)6)14-10-11-17-39(3)4)29(23-41)31(43)37-22-24-15-16-26(21-36)27(35)20-24/h7-9,12-13,15-16,20,28-30H,10-11,14,17-19,21-23,36H2,1-6H3,(H,37,43)/t28-,29+,30?/m1/s1
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n/an/a 12.7n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476389
PNG
(4-(aminomethyl)naphthalen-1-yl (3S)- 4-(N,3-dicycl...)
Show SMILES NCc1ccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)c2ccccc12
Show InChI InChI=1S/C37H49N5O4S/c38-23-27-17-18-34(31-16-8-7-15-30(27)31)46-37(45)41-19-20-42(33(25-41)35(43)39-24-29-14-9-21-47-29)36(44)32(22-26-10-3-1-4-11-26)40-28-12-5-2-6-13-28/h7-9,14-18,21,26,28,32-33,40H,1-6,10-13,19-20,22-25,38H2,(H,39,43)/t32-,33+/m1/s1
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n/an/a 12.8n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476366
PNG
(4-(cyanomethyl)-2-methoxyphenyl (3S)-4-(N,3-dicycl...)
Show SMILES COc1cc(CC#N)ccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
Show InChI InChI=1S/C35H47N5O5S/c1-44-32-22-26(16-17-36)14-15-31(32)45-35(43)39-18-19-40(30(24-39)33(41)37-23-28-13-8-20-46-28)34(42)29(21-25-9-4-2-5-10-25)38-27-11-6-3-7-12-27/h8,13-15,20,22,25,27,29-30,38H,2-7,9-12,16,18-19,21,23-24H2,1H3,(H,37,41)/t29-,30+/m1/s1
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n/an/a 12.9n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476473
PNG
((2S)-1-[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-D-l...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCN)NC1CCC2(CCN(Cc3ccccc3)C2)CC1
Show InChI InChI=1S/C42H57N7O3S/c1-31-38(33-13-6-3-7-14-33)52-41(45-31)48-24-25-49(37(29-48)39(50)44-27-35-15-10-26-53-35)40(51)36(16-8-9-22-43)46-34-17-19-42(20-18-34)21-23-47(30-42)28-32-11-4-2-5-12-32/h2-7,10-15,26,31,34,36-38,46H,8-9,16-25,27-30,43H2,1H3,(H,44,50)/t31-,34?,36+,37-,38+,42?/m0/s1
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n/an/a 13n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476347
PNG
(3-[(2R,3R)-2-({(2S)-4-[(2-chloro-3,4- dimethylphen...)
Show SMILES Cc1ccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H]2NCCC[C@@H]2CCC[N+](C)(C)C)c(Cl)c1C
Show InChI InChI=1S/C31H44ClN5O4S/c1-21-12-13-26(27(32)22(21)2)41-31(40)35-15-16-36(25(20-35)29(38)34-19-24-11-8-18-42-24)30(39)28-23(9-6-14-33-28)10-7-17-37(3,4)5/h8,11-13,18,23,25,28,33H,6-7,9-10,14-17,19-20H2,1-5H3/p+1/t23-,25+,28-/m1/s1
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n/an/a 13.3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476466
PNG
((2S)-1-[N2-cyclohexyl-N6- (methylsulfonyl)-D-lysyl...)
Show SMILES C[C@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCNS(C)(=O)=O)NC1CCCCC1
Show InChI InChI=1S/C33H48N6O5S2/c1-24-30(25-12-5-3-6-13-25)44-33(36-24)38-19-20-39(29(23-38)31(40)34-22-27-16-11-21-45-27)32(41)28(37-26-14-7-4-8-15-26)17-9-10-18-35-46(2,42)43/h3,5-6,11-13,16,21,24,26,28-30,35,37H,4,7-10,14-15,17-20,22-23H2,1-2H3,(H,34,40)/t24-,28-,29+,30-/m1/s1
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n/an/a 13.5n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476504
PNG
((2S)-N-(3-chlorobenzyl)-4-(4,4- dimethyl-5-phenyl-...)
Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccc(Cl)c1)C1=NC(C)(C)C(O1)c1ccccc1
Show InChI InChI=1S/C37H53ClN6O3/c1-27(2)40-31(18-9-12-21-42-19-10-6-11-20-42)35(46)44-23-22-43(26-32(44)34(45)39-25-28-14-13-17-30(38)24-28)36-41-37(3,4)33(47-36)29-15-7-5-8-16-29/h5,7-8,13-17,24,27,31-33,40H,6,9-12,18-23,25-26H2,1-4H3,(H,39,45)/t31-,32+,33?/m1/s1
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n/an/a 13.8n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476451
PNG
(2-chloro-3,4-dimethylphenyl (3S)-3- {[4-(aminometh...)
Show SMILES CC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1ccc(CN)c(OC)c1)C(=O)Oc1ccc(C)c(C)c1Cl
Show InChI InChI=1S/C43H57ClN6O5/c1-5-35(47-34-15-17-43(18-16-34)19-20-48(28-43)26-31-9-7-6-8-10-31)41(52)50-22-21-49(42(53)55-37-14-11-29(2)30(3)39(37)44)27-36(50)40(51)46-25-32-12-13-33(24-45)38(23-32)54-4/h6-14,23,34-36,47H,5,15-22,24-28,45H2,1-4H3,(H,46,51)/t34?,35-,36+,43?/m1/s1
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n/an/a 14n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476466
PNG
((2S)-1-[N2-cyclohexyl-N6- (methylsulfonyl)-D-lysyl...)
Show SMILES C[C@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCNS(C)(=O)=O)NC1CCCCC1
Show InChI InChI=1S/C33H48N6O5S2/c1-24-30(25-12-5-3-6-13-25)44-33(36-24)38-19-20-39(29(23-38)31(40)34-22-27-16-11-21-45-27)32(41)28(37-26-14-7-4-8-15-26)17-9-10-18-35-46(2,42)43/h3,5-6,11-13,16,21,24,26,28-30,35,37H,4,7-10,14-15,17-20,22-23H2,1-2H3,(H,34,40)/t24-,28-,29+,30-/m1/s1
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n/an/a 14.2n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476416
PNG
(2-chlorophenyl (3S)-4-[N2- cyclohexyl-N6-(methylsu...)
Show SMILES CS(=O)(=O)NCCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C30H42ClN5O6S2/c1-44(40,41)33-16-8-7-14-25(34-22-10-3-2-4-11-22)29(38)36-18-17-35(30(39)42-27-15-6-5-13-24(27)31)21-26(36)28(37)32-20-23-12-9-19-43-23/h5-6,9,12-13,15,19,22,25-26,33-34H,2-4,7-8,10-11,14,16-18,20-21H2,1H3,(H,32,37)/t25-,26+/m1/s1
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n/an/a 14.2n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476347
PNG
(3-[(2R,3R)-2-({(2S)-4-[(2-chloro-3,4- dimethylphen...)
Show SMILES Cc1ccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H]2NCCC[C@@H]2CCC[N+](C)(C)C)c(Cl)c1C
Show InChI InChI=1S/C31H44ClN5O4S/c1-21-12-13-26(27(32)22(21)2)41-31(40)35-15-16-36(25(20-35)29(38)34-19-24-11-8-18-42-24)30(39)28-23(9-6-14-33-28)10-7-17-37(3,4)5/h8,11-13,18,23,25,28,33H,6-7,9-10,14-17,19-20H2,1-5H3/p+1/t23-,25+,28-/m1/s1
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n/an/a 14.3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476354
PNG
(2-chloro-3-methylphenyl (3S)-4-(N,3- dicyclohexyl-...)
Show SMILES Cc1cccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)c1Cl
Show InChI InChI=1S/C33H45ClN4O4S/c1-23-10-8-16-29(30(23)34)42-33(41)37-17-18-38(28(22-37)31(39)35-21-26-15-9-19-43-26)32(40)27(20-24-11-4-2-5-12-24)36-25-13-6-3-7-14-25/h8-10,15-16,19,24-25,27-28,36H,2-7,11-14,17-18,20-22H2,1H3,(H,35,39)/t27-,28+/m1/s1
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n/an/a 14.8n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476507
PNG
((2S)-4-[(4S,5S)-4-methyl-5-phenyl- 4,5-dihydro-1,3...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cc2cnccc2s1)C(=O)[C@H](N)CCCCN1CCCCC1
Show InChI InChI=1S/C34H45N7O3S/c1-24-31(25-10-4-2-5-11-25)44-34(38-24)40-18-19-41(33(43)28(35)12-6-9-17-39-15-7-3-8-16-39)29(23-40)32(42)37-22-27-20-26-21-36-14-13-30(26)45-27/h2,4-5,10-11,13-14,20-21,24,28-29,31H,3,6-9,12,15-19,22-23,35H2,1H3,(H,37,42)/t24-,28+,29-,31+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476363
PNG
(2-cyanophenyl (3S)-4-(N,3- dicyclohexyl-D-alanyl)-...)
Show SMILES O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1)C(=O)Oc1ccccc1C#N
Show InChI InChI=1S/C33H43N5O4S/c34-21-25-12-7-8-16-30(25)42-33(41)37-17-18-38(29(23-37)31(39)35-22-27-15-9-19-43-27)32(40)28(20-24-10-3-1-4-11-24)36-26-13-5-2-6-14-26/h7-9,12,15-16,19,24,26,28-29,36H,1-6,10-11,13-14,17-18,20,22-23H2,(H,35,39)/t28-,29+/m1/s1
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n/an/a 15.2n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476424
PNG
(4-(aminomethyl)naphthalen-1-yl (3S)- 4-[N2-(2-benz...)
Show SMILES CS(=O)(=O)NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(CN)c2ccccc12
Show InChI InChI=1S/C45H59N7O6S2/c1-60(56,57)48-23-8-7-15-39(49-35-18-20-45(21-19-35)22-24-50(32-45)30-33-10-3-2-4-11-33)43(54)52-26-25-51(31-40(52)42(53)47-29-36-12-9-27-59-36)44(55)58-41-17-16-34(28-46)37-13-5-6-14-38(37)41/h2-6,9-14,16-17,27,35,39-40,48-49H,7-8,15,18-26,28-32,46H2,1H3,(H,47,53)/t35?,39-,40+,45?/m1/s1
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n/an/a 15.5n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476371
PNG
(US10875851, Example 27 | naphthalen-1-yl (3S)-3-{[...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@H](N)CC2CCCCC2)C(=O)Oc2cccc3ccccc23)ccc1CN
Show InChI InChI=1S/C34H43N5O5/c1-43-31-19-24(14-15-26(31)20-35)21-37-32(40)29-22-38(34(42)44-30-13-7-11-25-10-5-6-12-27(25)30)16-17-39(29)33(41)28(36)18-23-8-3-2-4-9-23/h5-7,10-15,19,23,28-29H,2-4,8-9,16-18,20-22,35-36H2,1H3,(H,37,40)/t28-,29+/m1/s1
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n/an/a 15.6n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476412
PNG
(2-chlorophenyl (3S)-4-{(2R)-2- (cyclohexylamino)-2...)
Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@H](NC1CCCCC1)C1CCN(CC1)C(=O)c1cscn1
Show InChI InChI=1S/C34H41ClN6O5S2/c35-26-10-4-5-11-29(26)46-34(45)40-16-17-41(28(20-40)31(42)36-19-25-9-6-18-48-25)33(44)30(38-24-7-2-1-3-8-24)23-12-14-39(15-13-23)32(43)27-21-47-22-37-27/h4-6,9-11,18,21-24,28,30,38H,1-3,7-8,12-17,19-20H2,(H,36,42)/t28-,30+/m0/s1
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n/an/a 15.7n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476369
PNG
(2-chlorophenyl (3S)-4-(N-4-cyclohexyl- 3-piperidin...)
Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)C(CC1CCNCC1)NC1CCCCC1
Show InChI InChI=1S/C31H42ClN5O4S/c32-25-10-4-5-11-28(25)41-31(40)36-16-17-37(27(21-36)29(38)34-20-24-9-6-18-42-24)30(39)26(19-22-12-14-33-15-13-22)35-23-7-2-1-3-8-23/h4-6,9-11,18,22-23,26-27,33,35H,1-3,7-8,12-17,19-21H2,(H,34,38)/t26?,27-/m0/s1
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n/an/a 15.7n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476430
PNG
(3-(aminomethyl)phenyl (3S)-4-[N2-(2- benzyl-2-azas...)
Show SMILES CS(=O)(=O)NCCCC[C@@H](NC1CCC2(CNC(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1cccc(CN)c1
Show InChI InChI=1S/C41H57N7O6S2/c1-56(52,53)45-19-6-5-14-36(46-32-15-17-41(18-16-32)25-33(44-29-41)23-30-9-3-2-4-10-30)39(50)48-21-20-47(40(51)54-34-12-7-11-31(24-34)26-42)28-37(48)38(49)43-27-35-13-8-22-55-35/h2-4,7-13,22,24,32-33,36-37,44-46H,5-6,14-21,23,25-29,42H2,1H3,(H,43,49)/t32?,33?,36-,37+,41?/m1/s1
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n/an/a 16n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476375
PNG
(5-chloroquinolin-8-yl (3S)-4-(N,3- dicyclohexyl-D-...)
Show SMILES Clc1ccc(OC(=O)N2CCN([C@@H](C2)C(=O)NCc2cccs2)C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)c2ncccc12
Show InChI InChI=1S/C35H44ClN5O4S/c36-28-15-16-31(32-27(28)14-7-17-37-32)45-35(44)40-18-19-41(30(23-40)33(42)38-22-26-13-8-20-46-26)34(43)29(21-24-9-3-1-4-10-24)39-25-11-5-2-6-12-25/h7-8,13-17,20,24-25,29-30,39H,1-6,9-12,18-19,21-23H2,(H,38,42)/t29-,30+/m1/s1
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n/an/a 16.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476359
PNG
(US10875851, Example 15 | US10875851, Example 17 | ...)
Show SMILES O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)Oc1cccc2ccccc12
Show InChI InChI=1S/C46H57N5O4S/c52-43(47-30-38-17-10-28-56-38)41-32-50(45(54)55-42-19-9-16-36-15-7-8-18-39(36)42)26-27-51(41)44(53)40(29-34-11-3-1-4-12-34)48-37-20-22-46(23-21-37)24-25-49(33-46)31-35-13-5-2-6-14-35/h2,5-10,13-19,28,34,37,40-41,48H,1,3-4,11-12,20-27,29-33H2,(H,47,52)/t37?,40-,41+,46?/m1/s1
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n/an/a 16.6n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476395
PNG
(1-chloronaphthalen-2-yl (3S)-4-[N-(4- aminocyclohe...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCC(N)CC2)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN
Show InChI InChI=1S/C40H53ClN6O5/c1-51-36-22-27(11-12-29(36)23-42)24-44-38(48)34-25-46(40(50)52-35-18-13-28-9-5-6-10-32(28)37(35)41)19-20-47(34)39(49)33(21-26-7-3-2-4-8-26)45-31-16-14-30(43)15-17-31/h5-6,9-13,18,22,26,30-31,33-34,45H,2-4,7-8,14-17,19-21,23-25,42-43H2,1H3,(H,44,48)/t30?,31?,33-,34+/m1/s1
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n/an/a 16.7n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476458
PNG
((2S)-1-(N,3-dicyclohexyl-D-alanyl)-4- [(4R,5S)-4-m...)
Show SMILES C[C@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
Show InChI InChI=1S/C35H49N5O3S/c1-25-32(27-14-7-3-8-15-27)43-35(37-25)39-19-20-40(31(24-39)33(41)36-23-29-18-11-21-44-29)34(42)30(22-26-12-5-2-6-13-26)38-28-16-9-4-10-17-28/h3,7-8,11,14-15,18,21,25-26,28,30-32,38H,2,4-6,9-10,12-13,16-17,19-20,22-24H2,1H3,(H,36,41)/t25-,30-,31+,32-/m1/s1
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n/an/a 17.1n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476378
PNG
(US10875851, Example 34 | quinolin-5-yl (3S)-4-(N,3...)
Show SMILES O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1)C(=O)Oc1cccc2ncccc12
Show InChI InChI=1S/C35H45N5O4S/c41-33(37-23-27-14-9-21-45-27)31-24-39(35(43)44-32-17-7-16-29-28(32)15-8-18-36-29)19-20-40(31)34(42)30(22-25-10-3-1-4-11-25)38-26-12-5-2-6-13-26/h7-9,14-18,21,25-26,30-31,38H,1-6,10-13,19-20,22-24H2,(H,37,41)/t30-,31+/m1/s1
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n/an/a 17.3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476460
PNG
((2S)-4-[(4S,5S)-5-(3-cyanophenyl)-4- methyl-4,5-di...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1cccc(c1)C#N)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCNS(C)(=O)=O)NC1CCCCC1
Show InChI InChI=1S/C34H47N7O5S2/c1-24-31(26-11-8-10-25(20-26)21-35)46-34(38-24)40-17-18-41(30(23-40)32(42)36-22-28-14-9-19-47-28)33(43)29(39-27-12-4-3-5-13-27)15-6-7-16-37-48(2,44)45/h8-11,14,19-20,24,27,29-31,37,39H,3-7,12-13,15-18,22-23H2,1-2H3,(H,36,42)/t24-,29+,30-,31+/m0/s1
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n/an/a 17.8n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476392
PNG
(2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4....)
Show SMILES NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C39H51ClN6O4S/c40-32-12-4-5-14-35(32)50-38(49)45-22-23-46(34(27-45)36(47)42-25-31-11-8-24-51-31)37(48)33(13-6-7-20-41)43-30-15-17-39(18-16-30)19-21-44(28-39)26-29-9-2-1-3-10-29/h1-5,8-12,14,24,30,33-34,43H,6-7,13,15-23,25-28,41H2,(H,42,47)/t30?,33-,34+,39?/m1/s1
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n/an/a 18.3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476382
PNG
(1,2,3,4-tetrahydroisoquinolin-6-yl (3S)-4-(N,3-dic...)
Show SMILES O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1)C(=O)Oc1ccc2CNCCc2c1
Show InChI InChI=1S/C35H49N5O4S/c41-33(37-23-30-12-7-19-45-30)32-24-39(35(43)44-29-14-13-27-22-36-16-15-26(27)21-29)17-18-40(32)34(42)31(20-25-8-3-1-4-9-25)38-28-10-5-2-6-11-28/h7,12-14,19,21,25,28,31-32,36,38H,1-6,8-11,15-18,20,22-24H2,(H,37,41)/t31-,32+/m1/s1
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n/an/a 18.7n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476471
PNG
((2S)-4-[(4S,5S)-5-(2-cyanophenyl)-4- methyl-4,5-di...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1C#N)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCNS(C)(=O)=O)NC1CCCCC1
Show InChI InChI=1S/C34H47N7O5S2/c1-24-31(28-15-7-6-11-25(28)21-35)46-34(38-24)40-18-19-41(30(23-40)32(42)36-22-27-14-10-20-47-27)33(43)29(39-26-12-4-3-5-13-26)16-8-9-17-37-48(2,44)45/h6-7,10-11,14-15,20,24,26,29-31,37,39H,3-5,8-9,12-13,16-19,22-23H2,1-2H3,(H,36,42)/t24-,29+,30-,31+/m0/s1
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n/an/a 18.7n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476367
PNG
(US10875851, Example 23 | naphthalen-1-yl (3S)-4-[3...)
Show SMILES NCc1cccc(C[C@@H](NC2CCCCC2)C(=O)N2CCN(C[C@H]2C(=O)NCc2cccs2)C(=O)Oc2cccc3ccccc23)c1
Show InChI InChI=1S/C37H43N5O4S/c38-23-27-10-6-9-26(21-27)22-32(40-29-13-2-1-3-14-29)36(44)42-19-18-41(25-33(42)35(43)39-24-30-15-8-20-47-30)37(45)46-34-17-7-12-28-11-4-5-16-31(28)34/h4-12,15-17,20-21,29,32-33,40H,1-3,13-14,18-19,22-25,38H2,(H,39,43)/t32-,33+/m1/s1
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n/an/a 18.8n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476481
PNG
((2S)-1-(N,3-dicyclohexyl-D-alanyl)-4- (4,4-dimethy...)
Show SMILES CC1(C)N=C(OC1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
Show InChI InChI=1S/C36H51N5O3S/c1-36(2)32(27-15-8-4-9-16-27)44-35(39-36)40-20-21-41(31(25-40)33(42)37-24-29-19-12-22-45-29)34(43)30(23-26-13-6-3-7-14-26)38-28-17-10-5-11-18-28/h4,8-9,12,15-16,19,22,26,28,30-32,38H,3,5-7,10-11,13-14,17-18,20-21,23-25H2,1-2H3,(H,37,42)/t30-,31+,32?/m1/s1
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n/an/a 19n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476385
PNG
(2-chlorophenyl (3S)-4-[(2R)-2-(1- acetylpiperidin-...)
Show SMILES CC(=O)N1CCC(CC1)[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C32H42ClN5O5S/c1-22(39)36-15-13-23(14-16-36)29(35-24-8-3-2-4-9-24)31(41)38-18-17-37(32(42)43-28-12-6-5-11-26(28)33)21-27(38)30(40)34-20-25-10-7-19-44-25/h5-7,10-12,19,23-24,27,29,35H,2-4,8-9,13-18,20-21H2,1H3,(H,34,40)/t27-,29+/m0/s1
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n/an/a 19.5n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476397
PNG
(2-chlorophenyl (3S)-4-{N-cyclohexyl- 3-[1-(methyls...)
Show SMILES CS(=O)(=O)N1CCC(C[C@@H](NC2CCCCC2)C(=O)N2CCN(C[C@H]2C(=O)NCc2cccs2)C(=O)Oc2ccccc2Cl)CC1
Show InChI InChI=1S/C32H44ClN5O6S2/c1-46(42,43)37-15-13-23(14-16-37)20-27(35-24-8-3-2-4-9-24)31(40)38-18-17-36(32(41)44-29-12-6-5-11-26(29)33)22-28(38)30(39)34-21-25-10-7-19-45-25/h5-7,10-12,19,23-24,27-28,35H,2-4,8-9,13-18,20-22H2,1H3,(H,34,39)/t27-,28+/m1/s1
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n/an/a 19.7n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476377
PNG
(2-hydroxyquinolin-8-yl (3S)-4-(N,3- dicyclohexyl-D...)
Show SMILES Oc1ccc2cccc(OC(=O)N3CCN([C@@H](C3)C(=O)NCc3cccs3)C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)c2n1
Show InChI InChI=1S/C35H45N5O5S/c41-31-17-16-25-11-7-15-30(32(25)38-31)45-35(44)39-18-19-40(29(23-39)33(42)36-22-27-14-8-20-46-27)34(43)28(21-24-9-3-1-4-10-24)37-26-12-5-2-6-13-26/h7-8,11,14-17,20,24,26,28-29,37H,1-6,9-10,12-13,18-19,21-23H2,(H,36,42)(H,38,41)/t28-,29+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476414
PNG
(1-chloronaphthalen-2-yl (3S)-4-[N2- cyclohexyl-N6-...)
Show SMILES CS(=O)(=O)NCCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc2ccccc2c1Cl
Show InChI InChI=1S/C34H44ClN5O6S2/c1-48(44,45)37-18-8-7-15-28(38-25-11-3-2-4-12-25)33(42)40-20-19-39(23-29(40)32(41)36-22-26-13-9-21-47-26)34(43)46-30-17-16-24-10-5-6-14-27(24)31(30)35/h5-6,9-10,13-14,16-17,21,25,28-29,37-38H,2-4,7-8,11-12,15,18-20,22-23H2,1H3,(H,36,41)/t28-,29+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476387
PNG
(1-oxo-1,2,3,4-tetrahydroisoquinolin-5- yl (3S)-4-(...)
Show SMILES O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1)C(=O)Oc1cccc2C(=O)NCCc12
Show InChI InChI=1S/C35H47N5O5S/c41-32-28-14-7-15-31(27(28)16-17-36-32)45-35(44)39-18-19-40(30(23-39)33(42)37-22-26-13-8-20-46-26)34(43)29(21-24-9-3-1-4-10-24)38-25-11-5-2-6-12-25/h7-8,13-15,20,24-25,29-30,38H,1-6,9-12,16-19,21-23H2,(H,36,41)(H,37,42)/t29-,30+/m1/s1
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n/an/a 20.2n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476392
PNG
(2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4....)
Show SMILES NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C39H51ClN6O4S/c40-32-12-4-5-14-35(32)50-38(49)45-22-23-46(34(27-45)36(47)42-25-31-11-8-24-51-31)37(48)33(13-6-7-20-41)43-30-15-17-39(18-16-30)19-21-44(28-39)26-29-9-2-1-3-10-29/h1-5,8-12,14,24,30,33-34,43H,6-7,13,15-23,25-28,41H2,(H,42,47)/t30?,33-,34+,39?/m1/s1
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n/an/a 20.3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476470
PNG
((2S)-1-[N2-cyclohexyl-N6- (methylsulfonyl)-D-lysyl...)
Show SMILES CS(=O)(=O)NCCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C1=NCC2(CCCCC2)O1
Show InChI InChI=1S/C31H50N6O5S2/c1-44(40,41)34-17-9-6-14-26(35-24-11-4-2-5-12-24)29(39)37-19-18-36(30-33-23-31(42-30)15-7-3-8-16-31)22-27(37)28(38)32-21-25-13-10-20-43-25/h10,13,20,24,26-27,34-35H,2-9,11-12,14-19,21-23H2,1H3,(H,32,38)/t26-,27+/m1/s1
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n/an/a 21.1n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476408
PNG
(2-chlorophenyl (3S)-4-{2(R)-2- (cyclohexylamino)-2...)
Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@H](NC1CCCCC1)C1CCN(CC1)S(=O)(=O)c1cn[nH]c1
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n/an/a 21.1n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476505
PNG
((2S)-N-(3-chlorobenzyl)-4-[(4S,5S)-4- methyl-5-phe...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccc(Cl)c1)C(=O)[C@H](N)CCCCN1CCCCC1
Show InChI InChI=1S/C33H45ClN6O3/c1-24-30(26-12-4-2-5-13-26)43-33(37-24)39-19-20-40(29(23-39)31(41)36-22-25-11-10-14-27(34)21-25)32(42)28(35)15-6-9-18-38-16-7-3-8-17-38/h2,4-5,10-14,21,24,28-30H,3,6-9,15-20,22-23,35H2,1H3,(H,36,41)/t24-,28+,29-,30+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476411
PNG
(2-chlorophenyl (3S)-4-{(2R)-2- (cyclohexylamino)-2...)
Show SMILES CC(C)(C)CC(=O)N1CCC(CC1)[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C36H50ClN5O5S/c1-36(2,3)22-31(43)40-17-15-25(16-18-40)32(39-26-10-5-4-6-11-26)34(45)42-20-19-41(35(46)47-30-14-8-7-13-28(30)37)24-29(42)33(44)38-23-27-12-9-21-48-27/h7-9,12-14,21,25-26,29,32,39H,4-6,10-11,15-20,22-24H2,1-3H3,(H,38,44)/t29-,32+/m0/s1
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n/an/a 22.5n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476404
PNG
(2-chlorophenyl (3S)-4-[(2R)-2- (cyclohexylamino)-2...)
Show SMILES CC(C)CS(=O)(=O)N1CCC(CC1)[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C34H48ClN5O6S2/c1-24(2)23-48(44,45)39-16-14-25(15-17-39)31(37-26-9-4-3-5-10-26)33(42)40-19-18-38(34(43)46-30-13-7-6-12-28(30)35)22-29(40)32(41)36-21-27-11-8-20-47-27/h6-8,11-13,20,24-26,29,31,37H,3-5,9-10,14-19,21-23H2,1-2H3,(H,36,41)/t29-,31+/m0/s1
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n/an/a 22.6n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476402
PNG
(1-chloronaphthalen-2-yl (3S)-4-[N2- (2-benzyl-2-az...)
Show SMILES NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc2ccccc2c1Cl
Show InChI InChI=1S/C43H53ClN6O4S/c44-39-35-13-5-4-11-32(35)15-16-38(39)54-42(53)49-24-25-50(37(29-49)40(51)46-27-34-12-8-26-55-34)41(52)36(14-6-7-22-45)47-33-17-19-43(20-18-33)21-23-48(30-43)28-31-9-2-1-3-10-31/h1-5,8-13,15-16,26,33,36-37,47H,6-7,14,17-25,27-30,45H2,(H,46,51)/t33?,36-,37+,43?/m1/s1
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n/an/a 22.7n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476508
PNG
((2S)-4-[(4S,5S)-4-methyl-5-phenyl- 4,5-dihydro-1,3...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@H](N)CCCCN1CCCCC1
Show InChI InChI=1S/C31H44N6O3S/c1-23-28(24-11-4-2-5-12-24)40-31(34-23)36-18-19-37(27(22-36)29(38)33-21-25-13-10-20-41-25)30(39)26(32)14-6-9-17-35-15-7-3-8-16-35/h2,4-5,10-13,20,23,26-28H,3,6-9,14-19,21-22,32H2,1H3,(H,33,38)/t23-,26+,27-,28+/m0/s1
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n/an/a 22.8n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476469
PNG
((2S)-4-[(4S,5S)-5-(3-chlorophenyl)-4- methyl-4,5-d...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1cccc(Cl)c1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCNS(C)(=O)=O)NC1CCCCC1
Show InChI InChI=1S/C33H47ClN6O5S2/c1-23-30(24-10-8-11-25(34)20-24)45-33(37-23)39-17-18-40(29(22-39)31(41)35-21-27-14-9-19-46-27)32(42)28(38-26-12-4-3-5-13-26)15-6-7-16-36-47(2,43)44/h8-11,14,19-20,23,26,28-30,36,38H,3-7,12-13,15-18,21-22H2,1-2H3,(H,35,41)/t23-,28+,29-,30+/m0/s1
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n/an/a 23n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476481
PNG
((2S)-1-(N,3-dicyclohexyl-D-alanyl)-4- (4,4-dimethy...)
Show SMILES CC1(C)N=C(OC1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
Show InChI InChI=1S/C36H51N5O3S/c1-36(2)32(27-15-8-4-9-16-27)44-35(39-36)40-20-21-41(31(25-40)33(42)37-24-29-19-12-22-45-29)34(43)30(23-26-13-6-3-7-14-26)38-28-17-10-5-11-18-28/h4,8-9,12,15-16,19,22,26,28,30-32,38H,3,5-7,10-11,13-14,17-18,20-21,23-25H2,1-2H3,(H,37,42)/t30-,31+,32?/m1/s1
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n/an/a 23.2n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476480
PNG
((2S)-1-N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6,N...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@H](CCCCN(C)C)NC1CCC2(CCN(Cc3ccccc3)C2)CC1
Show InChI InChI=1S/C44H61N7O3S/c1-33-40(35-15-8-5-9-16-35)54-43(46-33)50-26-27-51(39(31-50)41(52)45-29-37-17-12-28-55-37)42(53)38(18-10-11-24-48(2)3)47-36-19-21-44(22-20-36)23-25-49(32-44)30-34-13-6-4-7-14-34/h4-9,12-17,28,33,36,38-40,47H,10-11,18-27,29-32H2,1-3H3,(H,45,52)/t33-,36?,38-,39-,40+,44?/m0/s1
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n/an/a 23.2n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476355
PNG
(2-chlorophenyl (3S)-4-{3-cyclohexyl- N-[4-(hydorxy...)
Show SMILES CC1(CO)CCC(CC1)N[C@H](CC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C34H47ClN4O5S/c1-34(23-40)15-13-25(14-16-34)37-28(20-24-8-3-2-4-9-24)32(42)39-18-17-38(33(43)44-30-12-6-5-11-27(30)35)22-29(39)31(41)36-21-26-10-7-19-45-26/h5-7,10-12,19,24-25,28-29,37,40H,2-4,8-9,13-18,20-23H2,1H3,(H,36,41)/t25?,28-,29+,34?/m1/s1
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n/an/a 23.3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476383
PNG
(2,3-dihydro-1H-isoindol-5-yl (3S)-4- (N,3-dicycloh...)
Show SMILES O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1)C(=O)Oc1ccc2CNCc2c1
Show InChI InChI=1S/C34H47N5O4S/c40-32(36-22-29-12-7-17-44-29)31-23-38(34(42)43-28-14-13-25-20-35-21-26(25)19-28)15-16-39(31)33(41)30(18-24-8-3-1-4-9-24)37-27-10-5-2-6-11-27/h7,12-14,17,19,24,27,30-31,35,37H,1-6,8-11,15-16,18,20-23H2,(H,36,40)/t30-,31+/m1/s1
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n/an/a 23.3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476396
PNG
(2-chlorophenyl (3S)-4-{(2R)-2- (cyclohexylamino)-2...)
Show SMILES FC(F)(F)CN1CCC(CC1)[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C32H41ClF3N5O4S/c33-25-10-4-5-11-27(25)45-31(44)40-16-17-41(26(20-40)29(42)37-19-24-9-6-18-46-24)30(43)28(38-23-7-2-1-3-8-23)22-12-14-39(15-13-22)21-32(34,35)36/h4-6,9-11,18,22-23,26,28,38H,1-3,7-8,12-17,19-21H2,(H,37,42)/t26-,28+/m0/s1
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n/an/a 23.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476437
PNG
((2S)-1-[N2-(2-benzyl-2- azaspiro[4.5]dec-8-yl)-N6,...)
Show SMILES CN(C)CCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)CC1CCCC1
Show InChI InChI=1S/C41H62N6O3S/c1-44(2)22-9-8-16-36(43-34-17-19-41(20-18-34)21-23-45(31-41)29-33-13-4-3-5-14-33)40(50)47-25-24-46(38(48)27-32-11-6-7-12-32)30-37(47)39(49)42-28-35-15-10-26-51-35/h3-5,10,13-15,26,32,34,36-37,43H,6-9,11-12,16-25,27-31H2,1-2H3,(H,42,49)/t34?,36-,37+,41?/m1/s1
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n/an/a 23.5n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476351
PNG
(2-chlorophenyl (3S)-4-{3-cyclohexyl- N-[4-(5-hydro...)
Show SMILES Oc1nnc(o1)C1CCC(CC1)N[C@H](CC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C34H43ClN6O6S/c35-26-10-4-5-11-29(26)46-34(45)40-16-17-41(28(21-40)30(42)36-20-25-9-6-18-48-25)32(43)27(19-22-7-2-1-3-8-22)37-24-14-12-23(13-15-24)31-38-39-33(44)47-31/h4-6,9-11,18,22-24,27-28,37H,1-3,7-8,12-17,19-21H2,(H,36,42)(H,39,44)/t23?,24?,27-,28+/m1/s1
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n/an/a 24.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476353
PNG
(2-chlorophenyl (3S)-4-[N2-(2-benzyl- 2-azaspiro[4....)
Show SMILES NCCCC[C@@H](NC1CCC2(CCN(Cc3ccccc3)C2)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C39H51ClN6O4S/c40-32-12-4-5-14-35(32)50-38(49)45-22-23-46(34(27-45)36(47)42-25-31-11-8-24-51-31)37(48)33(13-6-7-20-41)43-30-15-17-39(18-16-30)19-21-44(28-39)26-29-9-2-1-3-10-29/h1-5,8-12,14,24,30,33-34,43H,6-7,13,15-23,25-28,41H2,(H,42,47)/t30?,33-,34+,39?/m1/s1
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n/an/a 24.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476379
PNG
(4-(aminomethyl)-2-methoxyphenyl (3S)-4-(N,3-dicycl...)
Show SMILES COc1cc(CN)ccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
Show InChI InChI=1S/C34H49N5O5S/c1-43-31-20-25(21-35)14-15-30(31)44-34(42)38-16-17-39(29(23-38)32(40)36-22-27-13-8-18-45-27)33(41)28(19-24-9-4-2-5-10-24)37-26-11-6-3-7-12-26/h8,13-15,18,20,24,26,28-29,37H,2-7,9-12,16-17,19,21-23,35H2,1H3,(H,36,40)/t28-,29+/m1/s1
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n/an/a 24.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476468
PNG
((2S)-4-[(4S,5S)-5-(3-bromophenyl)-4- methyl-4,5-di...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1cccc(Br)c1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)C(CCCCNS(C)(=O)=O)NC1CCCCC1
Show InChI InChI=1S/C33H47BrN6O5S2/c1-23-30(24-10-8-11-25(34)20-24)45-33(37-23)39-17-18-40(29(22-39)31(41)35-21-27-14-9-19-46-27)32(42)28(38-26-12-4-3-5-13-26)15-6-7-16-36-47(2,43)44/h8-11,14,19-20,23,26,28-30,36,38H,3-7,12-13,15-18,21-22H2,1-2H3,(H,35,41)/t23-,28?,29-,30+/m0/s1
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n/an/a 24.6n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476390
PNG
(2-chlorophenyl (3S)-4-[(2R)-2-(1- benzylpiperidin-...)
Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@H](NC1CCCCC1)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C37H46ClN5O4S/c38-31-15-7-8-16-33(31)47-37(46)42-21-22-43(32(26-42)35(44)39-24-30-14-9-23-48-30)36(45)34(40-29-12-5-2-6-13-29)28-17-19-41(20-18-28)25-27-10-3-1-4-11-27/h1,3-4,7-11,14-16,23,28-29,32,34,40H,2,5-6,12-13,17-22,24-26H2,(H,39,44)/t32-,34+/m0/s1
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n/an/a 26.2n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476348
PNG
(2-methoxyphenyl (3S)-4-(N,3- dicyclohexyl-D-alanyl...)
Show SMILES COc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
Show InChI InChI=1S/C33H46N4O5S/c1-41-29-16-8-9-17-30(29)42-33(40)36-18-19-37(28(23-36)31(38)34-22-26-15-10-20-43-26)32(39)27(21-24-11-4-2-5-12-24)35-25-13-6-3-7-14-25/h8-10,15-17,20,24-25,27-28,35H,2-7,11-14,18-19,21-23H2,1H3,(H,34,38)/t27-,28+/m1/s1
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n/an/a 26.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476356
PNG
(2-chlorophenyl (3S)-4-{3-cyclohexyl- N-[4-(hydroxy...)
Show SMILES OCC1CCC(CC1)N[C@H](CC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C33H45ClN4O5S/c34-27-10-4-5-11-30(27)43-33(42)37-16-17-38(29(21-37)31(40)35-20-26-9-6-18-44-26)32(41)28(19-23-7-2-1-3-8-23)36-25-14-12-24(22-39)13-15-25/h4-6,9-11,18,23-25,28-29,36,39H,1-3,7-8,12-17,19-22H2,(H,35,40)/t24?,25?,28-,29+/m1/s1
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n/an/a 26.6n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476384
PNG
(2-chlorophenyl (3S)-4-(N,3- dicyclohexyl-D-alanyl)...)
Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cc2cnccc2s1)C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
Show InChI InChI=1S/C35H44ClN5O4S/c36-28-13-7-8-14-31(28)45-35(44)40-17-18-41(30(23-40)33(42)38-22-27-20-25-21-37-16-15-32(25)46-27)34(43)29(19-24-9-3-1-4-10-24)39-26-11-5-2-6-12-26/h7-8,13-16,20-21,24,26,29-30,39H,1-6,9-12,17-19,22-23H2,(H,38,42)/t29-,30+/m1/s1
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n/an/a 27.3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476503
PNG
((2S)-4-(4,4-dimethyl-5-phenyl-4,5- dihydro-1,3-oxa...)
Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cc2cnccc2s1)C1=NC(C)(C)C(O1)c1ccccc1
Show InChI InChI=1S/C38H53N7O3S/c1-27(2)41-31(15-9-12-20-43-18-10-6-11-19-43)36(47)45-22-21-44(37-42-38(3,4)34(48-37)28-13-7-5-8-14-28)26-32(45)35(46)40-25-30-23-29-24-39-17-16-33(29)49-30/h5,7-8,13-14,16-17,23-24,27,31-32,34,41H,6,9-12,15,18-22,25-26H2,1-4H3,(H,40,46)/t31-,32+,34?/m1/s1
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n/an/a 27.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476344
PNG
(2-chlorophenyl (3S)-4-(N,3- dicyclohexyl-D-alanyl)...)
Show SMILES Clc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
Show InChI InChI=1S/C32H43ClN4O4S/c33-26-15-7-8-16-29(26)41-32(40)36-17-18-37(28(22-36)30(38)34-21-25-14-9-19-42-25)31(39)27(20-23-10-3-1-4-11-23)35-24-12-5-2-6-13-24/h7-9,14-16,19,23-24,27-28,35H,1-6,10-13,17-18,20-22H2,(H,34,38)/t27-,28+/m1/s1
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n/an/a 27.7n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476521
PNG
((2S)-1-{N-[4- (aminomethyl)cyclohexyl]-6- piperidi...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1ccc(s1)C(N)=O)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCC(CN)CC1
Show InChI InChI=1S/C39H58N8O4S/c1-27-35(29-10-4-2-5-11-29)51-39(43-27)46-22-23-47(33(26-46)37(49)42-25-31-17-18-34(52-31)36(41)48)38(50)32(44-30-15-13-28(24-40)14-16-30)12-6-9-21-45-19-7-3-8-20-45/h2,4-5,10-11,17-18,27-28,30,32-33,35,44H,3,6-9,12-16,19-26,40H2,1H3,(H2,41,48)(H,42,49)/t27-,28?,30?,32+,33-,35+/m0/s1
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n/an/a 27.9n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476427
PNG
(1-chloronaphthalen-2-yl (3S)-3-{[4- (aminomethyl)-...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@H](N)CCCCNS(C)(=O)=O)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN
Show InChI InChI=1S/C32H41ClN6O7S/c1-45-28-17-21(10-11-23(28)18-34)19-36-30(40)26-20-38(32(42)46-27-13-12-22-7-3-4-8-24(22)29(27)33)15-16-39(26)31(41)25(35)9-5-6-14-37-47(2,43)44/h3-4,7-8,10-13,17,25-26,37H,5-6,9,14-16,18-20,34-35H2,1-2H3,(H,36,40)/t25-,26+/m1/s1
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n/an/a 28.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476346
PNG
(2-chloro-3,4-dimethylphenyl (3S)-4- ({(2R,3R)-3-[3...)
Show SMILES CN(C)CCC[C@H]1CCCN[C@H]1C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc(C)c(C)c1Cl
Show InChI InChI=1S/C30H42ClN5O4S/c1-20-11-12-25(26(31)21(20)2)40-30(39)35-15-16-36(24(19-35)28(37)33-18-23-10-7-17-41-23)29(38)27-22(8-5-13-32-27)9-6-14-34(3)4/h7,10-12,17,22,24,27,32H,5-6,8-9,13-16,18-19H2,1-4H3,(H,33,37)/t22-,24+,27-/m1/s1
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n/an/a 28.5n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476352
PNG
(2-bromophenyl (3S)-4-(N,3- dicyclohexyl-D-alanyl)-...)
Show SMILES Brc1ccccc1OC(=O)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
Show InChI InChI=1S/C32H43BrN4O4S/c33-26-15-7-8-16-29(26)41-32(40)36-17-18-37(28(22-36)30(38)34-21-25-14-9-19-42-25)31(39)27(20-23-10-3-1-4-11-23)35-24-12-5-2-6-13-24/h7-9,14-16,19,23-24,27-28,35H,1-6,10-13,17-18,20-22H2,(H,34,38)/t27-,28+/m1/s1
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n/an/a 28.7n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476428
PNG
(1-chloronaphthalen-2-yl (3S)-4-{N2- [4-(aminomethy...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCNS(C)(=O)=O)NC2CCC(CN)CC2)C(=O)Oc2ccc3ccccc3c2Cl)ccc1CN
Show InChI InChI=1S/C39H54ClN7O7S/c1-53-35-21-27(10-13-29(35)23-42)24-43-37(48)33-25-46(39(50)54-34-17-14-28-7-3-4-8-31(28)36(34)40)19-20-47(33)38(49)32(9-5-6-18-44-55(2,51)52)45-30-15-11-26(22-41)12-16-30/h3-4,7-8,10,13-14,17,21,26,30,32-33,44-45H,5-6,9,11-12,15-16,18-20,22-25,41-42H2,1-2H3,(H,43,48)/t26?,30?,32-,33+/m1/s1
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n/an/a 28.9n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476520
PNG
((2S)-1-{N-[4- (aminomethyl)cyclohexyl]-6- piperidi...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccc(Cl)c1)C(=O)[C@@H](CCCCN1CCCCC1)NC1CCC(CN)CC1
Show InChI InChI=1S/C40H58ClN7O3/c1-29-37(32-12-4-2-5-13-32)51-40(44-29)47-23-24-48(36(28-47)38(49)43-27-31-11-10-14-33(41)25-31)39(50)35(45-34-18-16-30(26-42)17-19-34)15-6-9-22-46-20-7-3-8-21-46/h2,4-5,10-14,25,29-30,34-37,45H,3,6-9,15-24,26-28,42H2,1H3,(H,43,49)/t29-,30?,34?,35+,36-,37+/m0/s1
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n/an/a 29n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476364
PNG
(US10875851, Example 20 | isoquinolin-7-yl (3S)-4-(...)
Show SMILES O=C(NCc1cccs1)[C@@H]1CN(CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1)C(=O)Oc1ccc2ccncc2c1
Show InChI InChI=1S/C35H45N5O4S/c41-33(37-23-30-12-7-19-45-30)32-24-39(35(43)44-29-14-13-26-15-16-36-22-27(26)21-29)17-18-40(32)34(42)31(20-25-8-3-1-4-9-25)38-28-10-5-2-6-11-28/h7,12-16,19,21-22,25,28,31-32,38H,1-6,8-11,17-18,20,23-24H2,(H,37,41)/t31-,32+/m1/s1
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n/an/a 29.1n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476394
PNG
(2-chlorophenyl (3S)-3-{[4- (aminomethyl)-3- chloro...)
Show SMILES NCc1ccc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@H](N)CC2CCCCC2)C(=O)Oc2ccccc2Cl)cc1Cl
Show InChI InChI=1S/C29H37Cl2N5O4/c30-22-8-4-5-9-26(22)40-29(39)35-12-13-36(28(38)24(33)15-19-6-2-1-3-7-19)25(18-35)27(37)34-17-20-10-11-21(16-32)23(31)14-20/h4-5,8-11,14,19,24-25H,1-3,6-7,12-13,15-18,32-33H2,(H,34,37)/t24-,25+/m1/s1
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n/an/a 29.2n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476409
PNG
(2-chlorophenyl (3S)-4-[(2R)-2- (cyclohexylamino)-2...)
Show SMILES Cn1cnc(c1)S(=O)(=O)N1CCC(CC1)[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl
Show InChI InChI=1S/C34H44ClN7O6S2/c1-39-22-30(37-23-39)50(46,47)41-15-13-24(14-16-41)31(38-25-8-3-2-4-9-25)33(44)42-18-17-40(34(45)48-29-12-6-5-11-27(29)35)21-28(42)32(43)36-20-26-10-7-19-49-26/h5-7,10-12,19,22-25,28,31,38H,2-4,8-9,13-18,20-21H2,1H3,(H,36,43)/t28-,31+/m0/s1
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n/an/a 29.5n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476443
PNG
((2S)-1-(N2-cyclohexyl-N6,N6- dimethyl-D-lysyl)-4- ...)
Show SMILES CN(C)CCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)CC1CCCC1
Show InChI InChI=1S/C31H51N5O3S/c1-34(2)17-9-8-16-27(33-25-13-4-3-5-14-25)31(39)36-19-18-35(29(37)21-24-11-6-7-12-24)23-28(36)30(38)32-22-26-15-10-20-40-26/h10,15,20,24-25,27-28,33H,3-9,11-14,16-19,21-23H2,1-2H3,(H,32,38)/t27-,28+/m1/s1
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n/an/a 29.7n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476488
PNG
((2S)-1-(N2-cyclohexyl-N6,N6- dimethyl-D-lysyl)-4-(...)
Show SMILES CN(C)CCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C1=NC(C)(C)CO1
Show InChI InChI=1S/C29H48N6O3S/c1-29(2)21-38-28(32-29)34-16-17-35(25(20-34)26(36)30-19-23-13-10-18-39-23)27(37)24(14-8-9-15-33(3)4)31-22-11-6-5-7-12-22/h10,13,18,22,24-25,31H,5-9,11-12,14-17,19-21H2,1-4H3,(H,30,36)/t24-,25+/m1/s1
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n/an/a 29.7n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476401
PNG
(1-chloronaphthalen-2-yl (3S)-4-(N2- cyclohexyl-D-l...)
Show SMILES NCCCC[C@@H](NC1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccc2ccccc2c1Cl
Show InChI InChI=1S/C33H42ClN5O4S/c34-30-26-13-5-4-9-23(26)15-16-29(30)43-33(42)38-18-19-39(28(22-38)31(40)36-21-25-12-8-20-44-25)32(41)27(14-6-7-17-35)37-24-10-2-1-3-11-24/h4-5,8-9,12-13,15-16,20,24,27-28,37H,1-3,6-7,10-11,14,17-19,21-22,35H2,(H,36,40)/t27-,28+/m1/s1
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n/an/a 29.8n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476391
PNG
(2-chlorophenyl (3S)-4-[(2R)-2- [cyclohexyl(methyl)...)
Show SMILES CN([C@H](C1CCN(C)CC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)Oc1ccccc1Cl)C1CCCCC1
Show InChI InChI=1S/C32H44ClN5O4S/c1-35-16-14-23(15-17-35)29(36(2)24-9-4-3-5-10-24)31(40)38-19-18-37(32(41)42-28-13-7-6-12-26(28)33)22-27(38)30(39)34-21-25-11-8-20-43-25/h6-8,11-13,20,23-24,27,29H,3-5,9-10,14-19,21-22H2,1-2H3,(H,34,39)/t27-,29+/m0/s1
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n/an/a 29.8n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476526
PNG
((2S)-1-{N-(4-carbamoylcyclohexyl)-3- [1-(4-carbamo...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CC1CCN(CC1)C1CCC(CC1)C(N)=O)NC1CCC(CC1)C(N)=O
Show InChI InChI=1S/C42H60N8O5S/c1-27-37(29-6-3-2-4-7-29)55-42(46-27)49-21-22-50(36(26-49)40(53)45-25-34-8-5-23-56-34)41(54)35(47-32-13-9-30(10-14-32)38(43)51)24-28-17-19-48(20-18-28)33-15-11-31(12-16-33)39(44)52/h2-8,23,27-28,30-33,35-37,47H,9-22,24-26H2,1H3,(H2,43,51)(H2,44,52)(H,45,53)/t27-,30?,31?,32?,33?,35+,36-,37+/m0/s1
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n/an/a 34.2n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476496
PNG
((2S)-1-[N2-cyclohexyl-N6- (methylsulfonyl)-D-lysyl...)
Show SMILES C[C@@H]1N=C(O[C@@H]1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCNS(C)(=O)=O)NC1CCCCC1
Show InChI InChI=1S/C33H48N6O5S2/c1-24-30(25-12-5-3-6-13-25)44-33(36-24)38-19-20-39(29(23-38)31(40)34-22-27-16-11-21-45-27)32(41)28(37-26-14-7-4-8-15-26)17-9-10-18-35-46(2,42)43/h3,5-6,11-13,16,21,24,26,28-30,35,37H,4,7-10,14-15,17-20,22-23H2,1-2H3,(H,34,40)/t24-,28+,29-,30-/m0/s1
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n/an/a 34.2n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476493
PNG
((2S)-N-[4-(aminomethyl)-3- chlorobenzyl]-4-(4,4-di...)
Show SMILES CN(C)CCCC[C@@H](N(C)C)C(=O)N1CCN(C[C@H]1C(=O)NCc1ccc(CN)c(Cl)c1)C1=NC(C)(C)C(O1)c1ccccc1
Show InChI InChI=1S/C34H50ClN7O3/c1-34(2)30(25-12-8-7-9-13-25)45-33(38-34)41-18-19-42(32(44)28(40(5)6)14-10-11-17-39(3)4)29(23-41)31(43)37-22-24-15-16-26(21-36)27(35)20-24/h7-9,12-13,15-16,20,28-30H,10-11,14,17-19,21-23,36H2,1-6H3,(H,37,43)/t28-,29+,30?/m1/s1
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n/an/a 34.9n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476511
PNG
((2S)-4-[(4S,5S)-5-(3-bromophenyl)-4- methyl-4,5-di...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1cccc(Br)c1)N1CCN([C@@H](C1)C(=O)NCc1cccc(Cl)c1)C(=O)[C@H](N)CCCCN1CCCCC1
Show InChI InChI=1S/C33H44BrClN6O3/c1-23-30(25-10-8-11-26(34)20-25)44-33(38-23)40-17-18-41(29(22-40)31(42)37-21-24-9-7-12-27(35)19-24)32(43)28(36)13-3-6-16-39-14-4-2-5-15-39/h7-12,19-20,23,28-30H,2-6,13-18,21-22,36H2,1H3,(H,37,42)/t23-,28+,29-,30+/m0/s1
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n/an/a 36.1n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476509
PNG
((2S)-1-{N-[4- (aminomethyl)cyclohexyl]-6- piperidi...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CN(CCN2C(=O)[C@@H](CCCCN2CCCCC2)NC2CCC(CN)CC2)C2=N[C@@H](C)[C@@H](O2)c2ccccc2)ccc1C(N)=O
Show InChI InChI=1S/C42H62N8O5/c1-29-38(32-11-5-3-6-12-32)55-42(46-29)49-23-24-50(36(28-49)40(52)45-27-31-16-19-34(39(44)51)37(25-31)54-2)41(53)35(47-33-17-14-30(26-43)15-18-33)13-7-10-22-48-20-8-4-9-21-48/h3,5-6,11-12,16,19,25,29-30,33,35-36,38,47H,4,7-10,13-15,17-18,20-24,26-28,43H2,1-2H3,(H2,44,51)(H,45,52)/t29-,30?,33?,35+,36-,38+/m0/s1
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n/an/a 41.1n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476491
PNG
((2S)-4-(4,4-dimethyl-5-phenyl-4,5- dihydro-1,3-oxa...)
Show SMILES CN(C)CCCC[C@@H](N(C)C)C(=O)N1CCN(C[C@H]1C(=O)NCc1cc2cnccc2s1)C1=NC(C)(C)C(O1)c1ccccc1
Show InChI InChI=1S/C34H47N7O3S/c1-34(2)30(24-12-8-7-9-13-24)44-33(37-34)40-18-19-41(32(43)27(39(5)6)14-10-11-17-38(3)4)28(23-40)31(42)36-22-26-20-25-21-35-16-15-29(25)45-26/h7-9,12-13,15-16,20-21,27-28,30H,10-11,14,17-19,22-23H2,1-6H3,(H,36,42)/t27-,28+,30?/m1/s1
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n/an/a 44.1n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476525
PNG
((2S)-N-[4-(aminomethyl)-3,5- difluorobenzyl]-1-[N-...)
Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1cc(F)c(CN)c(F)c1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C37H53F2N7O3/c1-25(2)42-32(14-8-11-17-44-15-9-5-10-16-44)36(48)46-19-18-45(37-43-26(3)34(49-37)28-12-6-4-7-13-28)24-33(46)35(47)41-23-27-20-30(38)29(22-40)31(39)21-27/h4,6-7,12-13,20-21,25-26,32-34,42H,5,8-11,14-19,22-24,40H2,1-3H3,(H,41,47)/t26-,32+,33-,34+/m0/s1
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n/an/a 44.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476524
PNG
((2S)-N-[4-(aminomethyl)benzyl]-1- [N-(1-methylethy...)
Show SMILES CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C[C@H]1C(=O)NCc1ccc(CN)cc1)C1=N[C@@H](C)[C@@H](O1)c1ccccc1
Show InChI InChI=1S/C37H55N7O3/c1-27(2)40-32(14-8-11-21-42-19-9-5-10-20-42)36(46)44-23-22-43(37-41-28(3)34(47-37)31-12-6-4-7-13-31)26-33(44)35(45)39-25-30-17-15-29(24-38)16-18-30/h4,6-7,12-13,15-18,27-28,32-34,40H,5,8-11,14,19-26,38H2,1-3H3,(H,39,45)/t28-,32+,33-,34+/m0/s1
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n/an/a 47.1n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476494
PNG
((2S)-N-{[4-(aminomethyl)thiophen-2- yl]methyl}-4-(...)
Show SMILES CN(C)CCCC[C@@H](N(C)C)C(=O)N1CCN(C[C@H]1C(=O)NCc1cc(CN)cs1)C1=NC(C)(C)C(O1)c1ccccc1
Show InChI InChI=1S/C32H49N7O3S/c1-32(2)28(24-12-8-7-9-13-24)42-31(35-32)38-16-17-39(30(41)26(37(5)6)14-10-11-15-36(3)4)27(21-38)29(40)34-20-25-18-23(19-33)22-43-25/h7-9,12-13,18,22,26-28H,10-11,14-17,19-21,33H2,1-6H3,(H,34,40)/t26-,27+,28?/m1/s1
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n/an/a 48.5n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476500
PNG
((2S)-N-(3-chlorobenzyl)-4-(4,4- dimethyl-5-phenyl-...)
Show SMILES CC1(C)N=C(OC1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cccc(Cl)c1)C(=O)[C@H](N)CCCCN1CCCCC1
Show InChI InChI=1S/C34H47ClN6O3/c1-34(2)30(26-13-5-3-6-14-26)44-33(38-34)40-20-21-41(29(24-40)31(42)37-23-25-12-11-15-27(35)22-25)32(43)28(36)16-7-10-19-39-17-8-4-9-18-39/h3,5-6,11-15,22,28-30H,4,7-10,16-21,23-24,36H2,1-2H3,(H,37,42)/t28-,29+,30?/m1/s1
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n/an/a 52.3n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476483
PNG
((2S)-N-(3-chlorobenzyl)-4-(4,4- dimethyl-5-phenyl-...)
Show SMILES CN(C)CCCC[C@@H](N(C)C)C(=O)N1CCN(C[C@H]1C(=O)NCc1cccc(Cl)c1)C1=NC(C)(C)C(O1)c1ccccc1
Show InChI InChI=1S/C33H47ClN6O3/c1-33(2)29(25-14-8-7-9-15-25)43-32(36-33)39-19-20-40(31(42)27(38(5)6)17-10-11-18-37(3)4)28(23-39)30(41)35-22-24-13-12-16-26(34)21-24/h7-9,12-16,21,27-29H,10-11,17-20,22-23H2,1-6H3,(H,35,41)/t27-,28+,29?/m1/s1
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n/an/a 52.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476476
PNG
((2S)-[(4S,5S)-5-(4-cyanophenyl)-4- methyl-4,5-dihy...)
Show SMILES C[C@@H]1N=C(O[C@H]1c1ccc(cc1)C#N)N1CCN([C@@H](C1)C(=O)NCc1cccs1)C(=O)[C@@H](CCCCNS(C)(=O)=O)NC1CCCCC1
Show InChI InChI=1S/C34H47N7O5S2/c1-24-31(26-15-13-25(21-35)14-16-26)46-34(38-24)40-18-19-41(30(23-40)32(42)36-22-28-11-8-20-47-28)33(43)29(39-27-9-4-3-5-10-27)12-6-7-17-37-48(2,44)45/h8,11,13-16,20,24,27,29-31,37,39H,3-7,9-10,12,17-19,22-23H2,1-2H3,(H,36,42)/t24-,29+,30-,31+/m0/s1
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n/an/a 52.6n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476499
PNG
((2S)-N-(4-carbamoylbenzyl)-4-(4,4- dimethyl-5-phen...)
Show SMILES CN(C)CCCC[C@@H](N(C)C)C(=O)N1CCN(C[C@H]1C(=O)NCc1ccc(cc1)C(N)=O)C1=NC(C)(C)C(O1)c1ccccc1
Show InChI InChI=1S/C34H49N7O4/c1-34(2)29(25-12-8-7-9-13-25)45-33(37-34)40-20-21-41(32(44)27(39(5)6)14-10-11-19-38(3)4)28(23-40)31(43)36-22-24-15-17-26(18-16-24)30(35)42/h7-9,12-13,15-18,27-29H,10-11,14,19-23H2,1-6H3,(H2,35,42)(H,36,43)/t27-,28+,29?/m1/s1
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n/an/a 53.6n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476502
PNG
((2S)-4-(4,4-dimethyl-5-phenyl-4,5- dihydro-1,3-oxa...)
Show SMILES CC1(C)N=C(OC1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cc2cnccc2s1)C(=O)[C@H](N)CCCCN1CCCCC1
Show InChI InChI=1S/C35H47N7O3S/c1-35(2)31(25-11-5-3-6-12-25)45-34(39-35)41-19-20-42(33(44)28(36)13-7-10-18-40-16-8-4-9-17-40)29(24-41)32(43)38-23-27-21-26-22-37-15-14-30(26)46-27/h3,5-6,11-12,14-15,21-22,28-29,31H,4,7-10,13,16-20,23-24,36H2,1-2H3,(H,38,43)/t28-,29+,31?/m1/s1
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n/an/a 54.4n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
Coagulation factor XII


(Homo sapiens (Human))
BDBM476501
PNG
((2S)-N-[5-chloro-2-(1H-tetrazol-1- yl)benzyl]-4-(4...)
Show SMILES CC1(C)N=C(OC1c1ccccc1)N1CCN([C@@H](C1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1)C(=O)[C@H](N)CCCCN1CCCCC1
Show InChI InChI=1S/C35H47ClN10O3/c1-35(2)31(25-11-5-3-6-12-25)49-34(40-35)44-19-20-45(33(48)28(37)13-7-10-18-43-16-8-4-9-17-43)30(23-44)32(47)38-22-26-21-27(36)14-15-29(26)46-24-39-41-42-46/h3,5-6,11-12,14-15,21,24,28,30-31H,4,7-10,13,16-20,22-23,37H2,1-2H3,(H,38,47)/t28-,30+,31?/m1/s1
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n/an/a 54.8n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIIa can be determined using a relevant purified serin...


US Patent US10875851 (2020)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%