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Patent code US10093683

Compile Data Set for Download or QSAR
Found 74 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/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor XI


(Homo sapiens (human))
BDBM289804
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(CC1(CC1)OC)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C28H30ClFN4O7/c1-39-25(37)31-17-6-4-16(5-7-17)23(35)32-20(14-27(40-2)11-12-27)24(36)34-13-3-10-28(15-34)21-19(33-26(38)41-28)9-8-18(29)22(21)30/h4-9,20H,3,10-15H2,1-2H3,(H,31,37)(H,32,35)(H,33,38)/t20?,28-/m0/s1
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US Patent
0.600 -52.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289851
PNG
(2-(5-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2-dihy...)
Show SMILES OC(=O)C(=O)c1sc(cc1F)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C28H21ClF3N3O7S/c29-15-6-7-17-20(21(15)32)28(42-27(41)34-17)8-1-9-35(12-28)25(38)18(10-13-2-4-14(30)5-3-13)33-24(37)19-11-16(31)23(43-19)22(36)26(39)40/h2-7,11,18H,1,8-10,12H2,(H,33,37)(H,34,41)(H,39,40)/t18-,28-/m0/s1
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0.700 -52.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289807
PNG
(US10093683, Example 118A | US10093683, Example 118...)
Show SMILES CO[C@@H](C)C[C@H](NC(=O)c1ccc(NC(=O)OC)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C27H30ClFN4O7/c1-15(38-2)13-20(31-23(34)16-5-7-17(8-6-16)30-25(36)39-3)24(35)33-12-4-11-27(14-33)21-19(32-26(37)40-27)10-9-18(28)22(21)29/h5-10,15,20H,4,11-14H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t15-,20-,27-/m0/s1
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0.720 -52.2n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289844
PNG
(3-amino-N—((S)-1-(R)-6-chloro-2-oxo-1,2-dihyd...)
Show SMILES Nc1noc2cc(ccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C28H24ClN5O5/c29-18-7-9-21-20(14-18)28(38-27(37)32-21)10-11-34(15-28)26(36)22(12-16-4-2-1-3-5-16)31-25(35)17-6-8-19-23(13-17)39-33-24(19)30/h1-9,13-14,22H,10-12,15H2,(H2,30,33)(H,31,35)(H,32,37)/t22-,28-/m0/s1
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2.30 -49.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289807
PNG
(US10093683, Example 118A | US10093683, Example 118...)
Show SMILES CO[C@@H](C)C[C@H](NC(=O)c1ccc(NC(=O)OC)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C27H30ClFN4O7/c1-15(38-2)13-20(31-23(34)16-5-7-17(8-6-16)30-25(36)39-3)24(35)33-12-4-11-27(14-33)21-19(32-26(37)40-27)10-9-18(28)22(21)29/h5-10,15,20H,4,11-14H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t15-,20-,27-/m0/s1
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2.52 -49.1n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289795
PNG
(Methyl 2-amino-3-(5-fluoropyridin-2-yl)propanoate ...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(Cc1ccc(F)cn1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C29H26ClF2N5O6/c1-42-27(40)34-18-6-3-16(4-7-18)25(38)35-22(13-19-8-5-17(31)14-33-19)26(39)37-12-2-11-29(15-37)23-21(36-28(41)43-29)10-9-20(30)24(23)32/h3-10,14,22H,2,11-13,15H2,1H3,(H,34,40)(H,35,38)(H,36,41)/t22?,29-/m0/s1
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2.82 -48.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289853
PNG
(2-(1H-tetrazol-5-yl)ethyl (4-(((S)-1-((R)-6-chloro...)
Show SMILES Fc1ccc(C[C@H](NC(=O)c2ccc(NC(=O)OCCc3nnn[nH]3)cc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c32)cc1
Show InChI InChI=1S/C32H29ClF2N8O6/c33-22-10-11-23-26(27(22)35)32(49-31(47)38-23)13-1-14-43(17-32)29(45)24(16-18-2-6-20(34)7-3-18)37-28(44)19-4-8-21(9-5-19)36-30(46)48-15-12-25-39-41-42-40-25/h2-11,24H,1,12-17H2,(H,36,46)(H,37,44)(H,38,47)(H,39,40,41,42)/t24-,32-/m0/s1
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3.22 -48.5n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289805
PNG
(US10093683, Example 116A | US10093683, Example 116...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(C[C@@H]1CCCO1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C28H30ClFN4O7/c1-39-26(37)31-17-7-5-16(6-8-17)24(35)32-21(14-18-4-2-13-40-18)25(36)34-12-3-11-28(15-34)22-20(33-27(38)41-28)10-9-19(29)23(22)30/h5-10,18,21H,2-4,11-15H2,1H3,(H,31,37)(H,32,35)(H,33,38)/t18-,21?,28-/m0/s1
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4.21 -47.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289805
PNG
(US10093683, Example 116A | US10093683, Example 116...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(C[C@@H]1CCCO1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C28H30ClFN4O7/c1-39-26(37)31-17-7-5-16(6-8-17)24(35)32-21(14-18-4-2-13-40-18)25(36)34-12-3-11-28(15-34)22-20(33-27(38)41-28)10-9-19(29)23(22)30/h5-10,18,21H,2-4,11-15H2,1H3,(H,31,37)(H,32,35)(H,33,38)/t18-,21?,28-/m0/s1
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7.51 -46.4n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289849
PNG
(Methyl 3-amino-6-(((S)-1-((R)-6-chloro-2-oxo-1,2-d...)
Show SMILES COC(=O)Nc1n[nH]c2cc(ccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C30H27ClN6O6/c1-42-28(40)34-25-20-9-7-18(14-23(20)35-36-25)26(38)32-24(13-17-5-3-2-4-6-17)27(39)37-12-11-30(16-37)21-15-19(31)8-10-22(21)33-29(41)43-30/h2-10,14-15,24H,11-13,16H2,1H3,(H,32,38)(H,33,41)(H2,34,35,36,40)/t24-,30-/m0/s1
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9 -45.9n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289787
PNG
(US10093683, Example 14b)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(C)cc21
Show InChI InChI=1S/C30H30N4O6/c1-19-8-13-24-23(16-19)30(40-29(38)33-24)14-15-34(18-30)27(36)25(17-20-6-4-3-5-7-20)32-26(35)21-9-11-22(12-10-21)31-28(37)39-2/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,31,37)(H,32,35)(H,33,38)/t25-,30-/m0/s1
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9.5 -45.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289811
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC(C)(C)OC)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C28H32ClFN4O7/c1-27(2,40-4)14-20(32-23(35)16-6-8-17(9-7-16)31-25(37)39-3)24(36)34-13-5-12-28(15-34)21-19(33-26(38)41-28)11-10-18(29)22(21)30/h6-11,20H,5,12-15H2,1-4H3,(H,31,37)(H,32,35)(H,33,38)/t20-,28-/m0/s1
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10.2 -45.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289801
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-2-oxo-1,2-dihydros...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC(C)(C)O)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C26H29ClN4O7/c1-25(2,36)13-20(29-21(32)15-4-7-17(8-5-15)28-23(34)37-3)22(33)31-11-10-26(14-31)18-12-16(27)6-9-19(18)30-24(35)38-26/h4-9,12,20,36H,10-11,13-14H2,1-3H3,(H,28,34)(H,29,32)(H,30,35)/t20-,26-/m0/s1
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12 -45.2n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289803
PNG
(N—((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2-dih...)
Show SMILES Fc1c(Cl)ccc2NC(=O)O[C@]3(CCCN(C3)C(=O)C(Cc3cncnc3)NC(=O)c3ccc4[nH]c(=O)ccc4c3)c12
Show InChI InChI=1S/C29H24ClFN6O5/c30-19-4-6-21-24(25(19)31)29(42-28(41)36-21)8-1-9-37(14-29)27(40)22(10-16-12-32-15-33-13-16)35-26(39)18-2-5-20-17(11-18)3-7-23(38)34-20/h2-7,11-13,15,22H,1,8-10,14H2,(H,34,38)(H,35,39)(H,36,41)/t22?,29-/m0/s1
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15.6 -44.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289848
PNG
(Methyl 3-amino-6-(((S)-1-((R)-6-chloro-2-oxo-1,2-d...)
Show SMILES COC(=O)n1nc(N)c2ccc(cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C30H27ClN6O6/c1-42-29(41)37-24-14-18(7-9-20(24)25(32)35-37)26(38)33-23(13-17-5-3-2-4-6-17)27(39)36-12-11-30(16-36)21-15-19(31)8-10-22(21)34-28(40)43-30/h2-10,14-15,23H,11-13,16H2,1H3,(H2,32,35)(H,33,38)(H,34,40)/t23-,30-/m0/s1
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18.1 -44.2n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289796
PNG
(Methyl(4-(((2S)-1-(6-chloro-2-oxo-1,2-dihydrospiro...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1cc(no1)C1CC1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C29H28ClN5O7/c1-40-27(38)31-19-7-4-17(5-8-19)25(36)32-24(14-20-13-23(34-42-20)16-2-3-16)26(37)35-11-10-29(15-35)21-12-18(30)6-9-22(21)33-28(39)41-29/h4-9,12-13,16,24H,2-3,10-11,14-15H2,1H3,(H,31,38)(H,32,36)(H,33,39)/t24-,29-/m0/s1
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28.1 -43.1n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289794
PNG
(US10093683, Example 21b)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC1CC1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C26H27ClN4O6/c1-36-24(34)28-18-7-4-16(5-8-18)22(32)29-21(12-15-2-3-15)23(33)31-11-10-26(14-31)19-13-17(27)6-9-20(19)30-25(35)37-26/h4-9,13,15,21H,2-3,10-12,14H2,1H3,(H,28,34)(H,29,32)(H,30,35)/t21-,26-/m0/s1
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31.2 -42.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289797
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-2-oxo-1,2-dihydros...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC(=O)N1CC(F)(F)C1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C28H28ClF2N5O7/c1-42-25(40)32-18-6-3-16(4-7-18)23(38)33-21(12-22(37)36-14-28(30,31)15-36)24(39)35-10-2-9-27(13-35)19-11-17(29)5-8-20(19)34-26(41)43-27/h3-8,11,21H,2,9-10,12-15H2,1H3,(H,32,40)(H,33,38)(H,34,41)/t21-,27-/m0/s1
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33.3 -42.7n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289816
PNG
(US10093683, Example 122a | US10093683, Example 122...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c[nH]c(n1)C(Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C31H28ClN5O5/c1-41-29(39)34-22-10-7-20(8-11-22)26-17-33-27(35-26)23(15-19-5-3-2-4-6-19)28(38)37-14-13-31(18-37)24-16-21(32)9-12-25(24)36-30(40)42-31/h2-12,16-17,23H,13-15,18H2,1H3,(H,33,35)(H,34,39)(H,36,40)
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33.6 -42.7n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289799
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-2-oxo-1,2-dihydros...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCNC(=O)C1CCC1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C30H34ClN5O7/c1-42-28(40)33-21-9-6-19(7-10-21)26(38)34-24(12-14-32-25(37)18-4-2-5-18)27(39)36-15-3-13-30(17-36)22-16-20(31)8-11-23(22)35-29(41)43-30/h6-11,16,18,24H,2-5,12-15,17H2,1H3,(H,32,37)(H,33,40)(H,34,38)(H,35,41)/t24-,30-/m0/s1
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50.7 -41.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289800
PNG
(Methyl (4-(((2S)-1-((R)-6-chloro-2-oxo-1,2-dihydro...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC(C)O)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C25H27ClN4O7/c1-14(31)11-20(28-21(32)15-3-6-17(7-4-15)27-23(34)36-2)22(33)30-10-9-25(13-30)18-12-16(26)5-8-19(18)29-24(35)37-25/h3-8,12,14,20,31H,9-11,13H2,1-2H3,(H,27,34)(H,28,32)(H,29,35)/t14?,20-,25?/m0/s1
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52 -41.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289798
PNG
(Methyl (4-(((S)-1-((R)-6-chloro-2-oxo-1,2-dihydros...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)NC(CCF)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C25H26ClFN4O6/c1-36-23(34)28-17-6-3-15(4-7-17)21(32)29-20(9-11-27)22(33)31-12-2-10-25(14-31)18-13-16(26)5-8-19(18)30-24(35)37-25/h3-8,13,20H,2,9-12,14H2,1H3,(H,28,34)(H,29,32)(H,30,35)/t20?,25-/m0/s1
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52 -41.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289843
PNG
(Methyl (5-(((2S)-1-(6-chloro-2-oxo-1,2-dihydrospir...)
Show SMILES COC(=O)Nc1ccc(s1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C27H25ClN4O6S/c1-37-25(35)31-22-10-9-21(39-22)23(33)29-20(13-16-5-3-2-4-6-16)24(34)32-12-11-27(15-32)18-14-17(28)7-8-19(18)30-26(36)38-27/h2-10,14,20H,11-13,15H2,1H3,(H,29,33)(H,30,36)(H,31,35)/t20-,27?/m0/s1
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63.4 -41.1n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289840
PNG
(2-(Piperazin-1-yl)ethyl (4-(((2S)-1-(6-chloro-2-ox...)
Show SMILES Clc1ccc2NC(=O)OC3(CCN(C3)C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(NC(=O)OCCN4CCNCC4)cc3)c2c1
Show InChI InChI=1S/C34H37ClN6O6/c35-25-8-11-28-27(21-25)34(47-33(45)39-28)12-15-41(22-34)31(43)29(20-23-4-2-1-3-5-23)38-30(42)24-6-9-26(10-7-24)37-32(44)46-19-18-40-16-13-36-14-17-40/h1-11,21,29,36H,12-20,22H2,(H,37,44)(H,38,42)(H,39,45)/t29-,34?/m0/s1
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76.7 -40.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289826
PNG
(US10093683, Example 130 | US10093683, Example 130A...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1ncc([nH]1)C(Cc1ccccc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C32H29ClFN5O5/c1-43-30(41)36-21-10-8-20(9-11-21)28-35-17-25(37-28)22(16-19-6-3-2-4-7-19)29(40)39-15-5-14-32(18-39)26-24(38-31(42)44-32)13-12-23(33)27(26)34/h2-4,6-13,17,22H,5,14-16,18H2,1H3,(H,35,37)(H,36,41)(H,38,42)/t22?,32-/m0/s1
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91.9 -40.2n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289807
PNG
(US10093683, Example 118A | US10093683, Example 118...)
Show SMILES CO[C@@H](C)C[C@H](NC(=O)c1ccc(NC(=O)OC)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C27H30ClFN4O7/c1-15(38-2)13-20(31-23(34)16-5-7-17(8-6-16)30-25(36)39-3)24(35)33-12-4-11-27(14-33)21-19(32-26(37)40-27)10-9-18(28)22(21)29/h5-10,15,20H,4,11-14H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t15-,20-,27-/m0/s1
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95.4 -40.1n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289841
PNG
(N-((2S)-1-(6-chloro-2-oxo-1,2-dihydrospiro[benzo[d...)
Show SMILES Clc1ccc2NC(=O)OC3(CCN(C3)C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc4NC(=O)CS(=O)c4c3)c2c1
Show InChI InChI=1S/C29H25ClN4O6S/c30-19-7-9-21-20(14-19)29(40-28(38)33-21)10-11-34(16-29)27(37)23(12-17-4-2-1-3-5-17)32-26(36)18-6-8-22-24(13-18)41(39)15-25(35)31-22/h1-9,13-14,23H,10-12,15-16H2,(H,31,35)(H,32,36)(H,33,38)/t23-,29?,41?/m0/s1
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99.7 -40.0n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289842
PNG
(N-((2S)-1-(6-chloro-2-oxo-1,2-dihydrospiro[benzo[d...)
Show SMILES Clc1ccc2NC(=O)OC3(CCN(C3)C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc4NC(=O)CS(=O)(=O)c4c3)c2c1
Show InChI InChI=1S/C29H25ClN4O7S/c30-19-7-9-21-20(14-19)29(41-28(38)33-21)10-11-34(16-29)27(37)23(12-17-4-2-1-3-5-17)32-26(36)18-6-8-22-24(13-18)42(39,40)15-25(35)31-22/h1-9,13-14,23H,10-12,15-16H2,(H,31,35)(H,32,36)(H,33,38)/t23-,29?/m0/s1
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145 -39.0n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289823
PNG
(US10093683, Example 126B)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc(C(Cc2ccccc2)C(O)=O)n(COCC[Si](C)(C)C)c1Cl
Show InChI InChI=1S/C26H32ClN3O5Si/c1-34-26(33)28-20-12-10-19(11-13-20)22-23(27)30(17-35-14-15-36(2,3)4)24(29-22)21(25(31)32)16-18-8-6-5-7-9-18/h5-13,21H,14-17H2,1-4H3,(H,28,33)(H,31,32)
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154 -38.9n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289820
PNG
(Methyl 4-(5-(1-(tert-butoxy)-1-oxo-3-phenylpropan-...)
Show SMILES OC(=O)c1scc(c1F)-c1c[nH]c(n1)C(Cc1ccccc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C29H23ClF2N4O5S/c30-18-7-8-19-21(23(18)32)29(41-28(40)35-19)9-4-10-36(14-29)26(37)16(11-15-5-2-1-3-6-15)25-33-12-20(34-25)17-13-42-24(22(17)31)27(38)39/h1-3,5-8,12-13,16H,4,9-11,14H2,(H,33,34)(H,35,40)(H,38,39)/t16?,29-/m0/s1
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209 -38.1n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289802
PNG
(Methyl (4-(((S)-4-(azetidin-1-yl)-1-((R)-6-chloro-...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CCN1CCC1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C27H30ClN5O6/c1-38-25(36)29-19-6-3-17(4-7-19)23(34)30-22(9-13-32-11-2-12-32)24(35)33-14-10-27(16-33)20-15-18(28)5-8-21(20)31-26(37)39-27/h3-8,15,22H,2,9-14,16H2,1H3,(H,29,36)(H,30,34)(H,31,37)/t22-,27-/m0/s1
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219 -38.0n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289807
PNG
(US10093683, Example 118A | US10093683, Example 118...)
Show SMILES CO[C@@H](C)C[C@H](NC(=O)c1ccc(NC(=O)OC)cc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C27H30ClFN4O7/c1-15(38-2)13-20(31-23(34)16-5-7-17(8-6-16)30-25(36)39-3)24(35)33-12-4-11-27(14-33)21-19(32-26(37)40-27)10-9-18(28)22(21)29/h5-10,15,20H,4,11-14H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t15-,20-,27-/m0/s1
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246 -37.7n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289771
PNG
(US10093683, Example 1b)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ncc(Cl)cc21
Show InChI InChI=1S/C28H26ClN5O6/c1-39-26(37)31-20-9-7-18(8-10-20)24(35)32-22(13-17-5-3-2-4-6-17)25(36)34-12-11-28(16-34)21-14-19(29)15-30-23(21)33-27(38)40-28/h2-10,14-15,22H,11-13,16H2,1H3,(H,31,37)(H,32,35)(H,30,33,38)/t22-,28-/m0/s1
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246 -37.7n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289824
PNG
(US10093683, Example 129A | US10093683, Example 129...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nnc(o1)C(Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C30H25ClFN5O6/c1-41-28(39)33-19-9-7-18(8-10-19)25-35-36-26(42-25)20(15-17-5-3-2-4-6-17)27(38)37-14-13-30(16-37)23-22(34-29(40)43-30)12-11-21(31)24(23)32/h2-12,20H,13-16H2,1H3,(H,33,39)(H,34,40)/t20?,30-/m0/s1
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320 -37.1n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289821
PNG
(2-(5-(6-aminopyridin-3-yl)-1H-imidazol-2-yl)-3-phe...)
Show SMILES Nc1ccc(cn1)-c1c[nH]c(n1)C(Cc1ccccc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C29H26ClFN6O3/c30-20-8-9-21-24(25(20)31)29(40-28(39)36-21)11-4-12-37(16-29)27(38)19(13-17-5-2-1-3-6-17)26-34-15-22(35-26)18-7-10-23(32)33-14-18/h1-3,5-10,14-15,19H,4,11-13,16H2,(H2,32,33)(H,34,35)(H,36,39)/t19?,29-/m0/s1
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US Patent
353 -36.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289829
PNG
(US10093683, Example 131a | US10093683, Example 131...)
Show SMILES COC(=O)Nc1ccc2[nH]c(nc2c1)C(Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C29H26ClN5O5/c1-39-27(37)31-19-8-10-23-24(15-19)33-25(32-23)20(13-17-5-3-2-4-6-17)26(36)35-12-11-29(16-35)21-14-18(30)7-9-22(21)34-28(38)40-29/h2-10,14-15,20H,11-13,16H2,1H3,(H,31,37)(H,32,33)(H,34,38)
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354 -36.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289826
PNG
(US10093683, Example 130 | US10093683, Example 130A...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1ncc([nH]1)C(Cc1ccccc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C32H29ClFN5O5/c1-43-30(41)36-21-10-8-20(9-11-21)28-35-17-25(37-28)22(16-19-6-3-2-4-7-19)29(40)39-15-5-14-32(18-39)26-24(38-31(42)44-32)13-12-23(33)27(26)34/h2-4,6-13,17,22H,5,14-16,18H2,1H3,(H,35,37)(H,36,41)(H,38,42)/t22?,32-/m0/s1
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360 -36.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289816
PNG
(US10093683, Example 122a | US10093683, Example 122...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c[nH]c(n1)C(Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C31H28ClN5O5/c1-41-29(39)34-22-10-7-20(8-11-22)26-17-33-27(35-26)23(15-19-5-3-2-4-6-19)28(38)37-14-13-31(18-37)24-16-21(32)9-12-25(24)36-30(40)42-31/h2-12,16-17,23H,13-15,18H2,1H3,(H,33,35)(H,34,39)(H,36,40)
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364 -36.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289852
PNG
((2-(4-(((S)-1-((R)-6-Chloro-5-fluoro-2-oxo-1,2-dih...)
Show SMILES OP(O)(=O)COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C30H28ClF2N4O9P/c31-21-9-10-22-24(25(21)33)30(46-29(41)36-22)11-2-12-37(15-30)27(39)23(14-17-3-1-4-19(32)13-17)35-26(38)18-5-7-20(8-6-18)34-28(40)45-16-47(42,43)44/h1,3-10,13,23H,2,11-12,14-16H2,(H,34,40)(H,35,38)(H,36,41)(H2,42,43,44)/t23-,30-/m0/s1
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367 -36.7n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289835
PNG
(Methyl (3-(((S)-1-((R)-6-chloro-2-oxo-1,2-dihydros...)
Show SMILES COC(=O)Nc1ccc2c(N[C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc43)noc2c1
Show InChI InChI=1S/C30H28ClN5O6/c1-40-28(38)32-20-9-10-21-25(16-20)42-35-26(21)33-24(14-18-6-3-2-4-7-18)27(37)36-13-5-12-30(17-36)22-15-19(31)8-11-23(22)34-29(39)41-30/h2-4,6-11,15-16,24H,5,12-14,17H2,1H3,(H,32,38)(H,33,35)(H,34,39)/t24-,30-/m0/s1
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523 -35.9n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289792
PNG
(US10093683, Example 20B)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC1CC1)C(=O)N1CC[C@]2(C1)C(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C26H27ClN4O5/c1-36-25(35)28-18-7-4-16(5-8-18)22(32)29-21(12-15-2-3-15)23(33)31-11-10-26(14-31)19-13-17(27)6-9-20(19)30-24(26)34/h4-9,13,15,21H,2-3,10-12,14H2,1H3,(H,28,35)(H,29,32)(H,30,34)/t21-,26+/m0/s1
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539 -35.8n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289790
PNG
(US10093683, Example 19b)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@]2(C1)NC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C29H28ClN5O5/c1-40-28(39)31-21-10-7-19(8-11-21)25(36)32-24(15-18-5-3-2-4-6-18)26(37)35-14-13-29(17-35)22-16-20(30)9-12-23(22)33-27(38)34-29/h2-12,16,24H,13-15,17H2,1H3,(H,31,39)(H,32,36)(H2,33,34,38)/t24-,29+/m0/s1
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708 -35.1n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289793
PNG
(US10093683, Example 21a)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC1CC1)C(=O)N1CC[C@]2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C26H27ClN4O6/c1-36-24(34)28-18-7-4-16(5-8-18)22(32)29-21(12-15-2-3-15)23(33)31-11-10-26(14-31)19-13-17(27)6-9-20(19)30-25(35)37-26/h4-9,13,15,21H,2-3,10-12,14H2,1H3,(H,28,34)(H,29,32)(H,30,35)/t21-,26+/m0/s1
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726 -35.0n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289833
PNG
(Methyl (2-(1-((R)-6-chloro-5-fluoro-2-oxo-1,2-dihy...)
Show SMILES COC(=O)Nc1ccc2[nH]c(cc2c1)C(Cc1ccccc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C31H28ClFN4O5/c1-41-29(39)34-20-8-10-23-19(15-20)16-25(35-23)21(14-18-6-3-2-4-7-18)28(38)37-13-5-12-31(17-37)26-24(36-30(40)42-31)11-9-22(32)27(26)33/h2-4,6-11,15-16,21,35H,5,12-14,17H2,1H3,(H,34,39)(H,36,40)/t21?,31-/m0/s1
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>875>-34.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289826
PNG
(US10093683, Example 130 | US10093683, Example 130A...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1ncc([nH]1)C(Cc1ccccc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C32H29ClFN5O5/c1-43-30(41)36-21-10-8-20(9-11-21)28-35-17-25(37-28)22(16-19-6-3-2-4-7-19)29(40)39-15-5-14-32(18-39)26-24(38-31(42)44-32)13-12-23(33)27(26)34/h2-4,6-13,17,22H,5,14-16,18H2,1H3,(H,35,37)(H,36,41)(H,38,42)/t22?,32-/m0/s1
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>875>-34.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289824
PNG
(US10093683, Example 129A | US10093683, Example 129...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nnc(o1)C(Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C30H25ClFN5O6/c1-41-28(39)33-19-9-7-18(8-10-19)25-35-36-26(42-25)20(15-17-5-3-2-4-6-17)27(38)37-14-13-30(16-37)23-22(34-29(40)43-30)12-11-21(31)24(23)32/h2-12,20H,13-16H2,1H3,(H,33,39)(H,34,40)/t20?,30-/m0/s1
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>875>-34.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289850
PNG
(N—((S)-1-((R)-6-chloro-5-fluoro-2-oxo-1,2-dih...)
Show SMILES Fc1c(Cl)ccc2NC(=O)O[C@]3(CCCN(C3)C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc4[nH]nc(c4c3)C(F)(F)F)c12
Show InChI InChI=1S/C30H24ClF4N5O4/c31-19-8-10-21-23(24(19)32)29(44-28(43)37-21)11-4-12-40(15-29)27(42)22(13-16-5-2-1-3-6-16)36-26(41)17-7-9-20-18(14-17)25(39-38-20)30(33,34)35/h1-3,5-10,14,22H,4,11-13,15H2,(H,36,41)(H,37,43)(H,38,39)/t22-,29-/m0/s1
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>875>-34.6n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289837
PNG
(N-((2S)-1-(6-chloro-2-oxo-1,2-dihydrospiro[benzo[d...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C27H25ClN4O6S/c28-19-8-11-22-21(15-19)27(38-26(35)31-22)12-13-32(16-27)25(34)23(14-17-4-2-1-3-5-17)30-24(33)18-6-9-20(10-7-18)39(29,36)37/h1-11,15,23H,12-14,16H2,(H,30,33)(H,31,35)(H2,29,36,37)/t23-,27?/m0/s1
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928 -34.4n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289812
PNG
(US10093683, Example 120a | US10093683, Example 120...)
Show SMILES COC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)C(=O)N2CCC3(C2)OC(=O)Nc2ccc(Cl)cc32)cc1
Show InChI InChI=1S/C29H27ClN4O6/c1-39-27(37)32-21-10-8-20(9-11-21)31-25(35)22(15-18-5-3-2-4-6-18)26(36)34-14-13-29(17-34)23-16-19(30)7-12-24(23)33-28(38)40-29/h2-12,16,22H,13-15,17H2,1H3,(H,31,35)(H,32,37)(H,33,38)
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1.44E+3 -33.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289838
PNG
(US10093683, Example 140a)
Show SMILES OC(=O)c1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C28H24ClN3O6/c29-20-10-11-22-21(15-20)28(38-27(37)31-22)12-13-32(16-28)25(34)23(14-17-4-2-1-3-5-17)30-24(33)18-6-8-19(9-7-18)26(35)36/h1-11,15,23H,12-14,16H2,(H,30,33)(H,31,37)(H,35,36)/t23-,28-/m0/s1
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1.60E+3 -33.1n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289822
PNG
(US10093683, Example 126A)
Show SMILES COC(=O)Nc1ccc(cn1)-c1nc([nH]c1Cl)C(Cc1ccccc1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c21
Show InChI InChI=1S/C31H27Cl2FN6O5/c1-44-29(42)37-22-11-8-18(15-35-22)25-26(33)39-27(38-25)19(14-17-6-3-2-4-7-17)28(41)40-13-5-12-31(16-40)23-21(36-30(43)45-31)10-9-20(32)24(23)34/h2-4,6-11,15,19H,5,12-14,16H2,1H3,(H,36,43)(H,38,39)(H,35,37,42)/t19?,31-/m0/s1
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1.88E+3 -32.7n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289770
PNG
(US10093683, Example 1a)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@]2(C1)OC(=O)Nc1ncc(Cl)cc21
Show InChI InChI=1S/C28H26ClN5O6/c1-39-26(37)31-20-9-7-18(8-10-20)24(35)32-22(13-17-5-3-2-4-6-17)25(36)34-12-11-28(16-34)21-14-19(29)15-30-23(21)33-27(38)40-28/h2-10,14-15,22H,11-13,16H2,1H3,(H,31,37)(H,32,35)(H,30,33,38)/t22-,28+/m0/s1
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3.47E+3 -31.2n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289816
PNG
(US10093683, Example 122a | US10093683, Example 122...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c[nH]c(n1)C(Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C31H28ClN5O5/c1-41-29(39)34-22-10-7-20(8-11-22)26-17-33-27(35-26)23(15-19-5-3-2-4-6-19)28(38)37-14-13-31(18-37)24-16-21(32)9-12-25(24)36-30(40)42-31/h2-12,16-17,23H,13-15,18H2,1H3,(H,33,35)(H,34,39)(H,36,40)
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4.69E+3 -30.4n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289812
PNG
(US10093683, Example 120a | US10093683, Example 120...)
Show SMILES COC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)C(=O)N2CCC3(C2)OC(=O)Nc2ccc(Cl)cc32)cc1
Show InChI InChI=1S/C29H27ClN4O6/c1-39-27(37)32-21-10-8-20(9-11-21)31-25(35)22(15-18-5-3-2-4-6-18)26(36)34-14-13-29(17-34)23-16-19(30)7-12-24(23)33-28(38)40-29/h2-12,16,22H,13-15,17H2,1H3,(H,31,35)(H,32,37)(H,33,38)
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4.95E+3 -30.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289816
PNG
(US10093683, Example 122a | US10093683, Example 122...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1c[nH]c(n1)C(Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C31H28ClN5O5/c1-41-29(39)34-22-10-7-20(8-11-22)26-17-33-27(35-26)23(15-19-5-3-2-4-6-19)28(38)37-14-13-31(18-37)24-16-21(32)9-12-25(24)36-30(40)42-31/h2-12,16-17,23H,13-15,18H2,1H3,(H,33,35)(H,34,39)(H,36,40)
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5.00E+3 -30.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289788
PNG
(Methyl (4-(((2S)-1-(6′-chloro-2′-oxo-2...)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC2(C1)CC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C30H29ClN4O5/c1-40-29(39)32-22-10-7-20(8-11-22)27(37)34-25(15-19-5-3-2-4-6-19)28(38)35-14-13-30(18-35)17-26(36)33-24-12-9-21(31)16-23(24)30/h2-12,16,25H,13-15,17-18H2,1H3,(H,32,39)(H,33,36)(H,34,37)/t25-,30?/m0/s1
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5.00E+3 -30.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289829
PNG
(US10093683, Example 131a | US10093683, Example 131...)
Show SMILES COC(=O)Nc1ccc2[nH]c(nc2c1)C(Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C29H26ClN5O5/c1-39-27(37)31-19-8-10-23-24(15-19)33-25(32-23)20(13-17-5-3-2-4-6-17)26(36)35-12-11-29(16-35)21-14-18(30)7-9-22(21)34-28(38)40-29/h2-10,14-15,20H,11-13,16H2,1H3,(H,31,37)(H,32,33)(H,34,38)
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5.00E+3 -30.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289812
PNG
(US10093683, Example 120a | US10093683, Example 120...)
Show SMILES COC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)C(=O)N2CCC3(C2)OC(=O)Nc2ccc(Cl)cc32)cc1
Show InChI InChI=1S/C29H27ClN4O6/c1-39-27(37)32-21-10-8-20(9-11-21)31-25(35)22(15-18-5-3-2-4-6-18)26(36)34-14-13-29(17-34)23-16-19(30)7-12-24(23)33-28(38)40-29/h2-12,16,22H,13-15,17H2,1H3,(H,31,35)(H,32,37)(H,33,38)
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5.00E+3 -30.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289789
PNG
(US10093683, Example 19a)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)NC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C29H28ClN5O5/c1-40-28(39)31-21-10-7-19(8-11-21)25(36)32-24(15-18-5-3-2-4-6-18)26(37)35-14-13-29(17-35)22-16-20(30)9-12-23(22)33-27(38)34-29/h2-12,16,24H,13-15,17H2,1H3,(H,31,39)(H,32,36)(H2,33,34,38)/t24-,29-/m0/s1
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5.00E+3 -30.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289829
PNG
(US10093683, Example 131a | US10093683, Example 131...)
Show SMILES COC(=O)Nc1ccc2[nH]c(nc2c1)C(Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C29H26ClN5O5/c1-39-27(37)31-19-8-10-23-24(15-19)33-25(32-23)20(13-17-5-3-2-4-6-17)26(36)35-12-11-29(16-35)21-14-18(30)7-9-22(21)34-28(38)40-29/h2-10,14-15,20H,11-13,16H2,1H3,(H,31,37)(H,32,33)(H,34,38)
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5.00E+3 -30.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289812
PNG
(US10093683, Example 120a | US10093683, Example 120...)
Show SMILES COC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)C(=O)N2CCC3(C2)OC(=O)Nc2ccc(Cl)cc32)cc1
Show InChI InChI=1S/C29H27ClN4O6/c1-39-27(37)32-21-10-8-20(9-11-21)31-25(35)22(15-18-5-3-2-4-6-18)26(36)34-14-13-29(17-34)23-16-19(30)7-12-24(23)33-28(38)40-29/h2-12,16,22H,13-15,17H2,1H3,(H,31,35)(H,32,37)(H,33,38)
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5.00E+3 -30.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289854
PNG
(Methyl (4-(3-((2S)-1-(6-chloro-2-oxo-1,2-dihydrosp...)
Show SMILES COC(=O)Nc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC3(C2)OC(=O)Nc2ccc(Cl)cc32)cc1
Show InChI InChI=1S/C29H28ClN5O6/c1-40-27(38)32-21-10-8-20(9-11-21)31-26(37)33-24(15-18-5-3-2-4-6-18)25(36)35-14-13-29(17-35)22-16-19(30)7-12-23(22)34-28(39)41-29/h2-12,16,24H,13-15,17H2,1H3,(H,32,38)(H,34,39)(H2,31,33,37)/t24-,29?/m0/s1
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5.00E+3 -30.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289786
PNG
(US10093683, Example 14a)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@]2(C1)OC(=O)Nc1ccc(C)cc21
Show InChI InChI=1S/C30H30N4O6/c1-19-8-13-24-23(16-19)30(40-29(38)33-24)14-15-34(18-30)27(36)25(17-20-6-4-3-5-7-20)32-26(35)21-9-11-22(12-10-21)31-28(37)39-2/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,31,37)(H,32,35)(H,33,38)/t25-,30+/m0/s1
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5.00E+3 -30.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289855
PNG
(N-((2S)-1-(6-chloro-2-oxo-1,2-dihydrospiro[benzo[d...)
Show SMILES Clc1ccc2NC(=O)OC3(CCN(C3)C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(cc3)C#N)c2c1
Show InChI InChI=1S/C27H23ClN4O5S/c28-20-8-11-23-22(15-20)27(37-26(34)30-23)12-13-32(17-27)25(33)24(14-18-4-2-1-3-5-18)31-38(35,36)21-9-6-19(16-29)7-10-21/h1-11,15,24,31H,12-14,17H2,(H,30,34)/t24-,27?/m0/s1
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5.00E+3 -30.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289839
PNG
(US10093683, Example 140b)
Show SMILES OC(=O)c1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@]2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C28H24ClN3O6/c29-20-10-11-22-21(15-20)28(38-27(37)31-22)12-13-32(16-28)25(34)23(14-17-4-2-1-3-5-17)30-24(33)18-6-8-19(9-7-18)26(35)36/h1-11,15,23H,12-14,16H2,(H,30,33)(H,31,37)(H,35,36)/t23-,28+/m0/s1
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5.00E+3 -30.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289829
PNG
(US10093683, Example 131a | US10093683, Example 131...)
Show SMILES COC(=O)Nc1ccc2[nH]c(nc2c1)C(Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C29H26ClN5O5/c1-39-27(37)31-19-8-10-23-24(15-19)33-25(32-23)20(13-17-5-3-2-4-6-17)26(36)35-12-11-29(16-35)21-14-18(30)7-9-22(21)34-28(38)40-29/h2-10,14-15,20H,11-13,16H2,1H3,(H,31,37)(H,32,33)(H,34,38)
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5.00E+3 -30.3n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289836
PNG
(Methyl (3-(((S)-1-((R)-6-chloro-2-oxo-1,2-dihydros...)
Show SMILES COC(=O)Nc1ccc2c(N[C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc43)nn(C)c2c1
Show InChI InChI=1S/C31H31ClN6O5/c1-37-26-17-21(33-29(40)42-2)10-11-22(26)27(36-37)34-25(15-19-7-4-3-5-8-19)28(39)38-14-6-13-31(18-38)23-16-20(32)9-12-24(23)35-30(41)43-31/h3-5,7-12,16-17,25H,6,13-15,18H2,1-2H3,(H,33,40)(H,34,36)(H,35,41)/t25-,31-/m0/s1
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8.20E+3 -29.0n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289845
PNG
(Methyl (4-((((S)-1-((R)-6-chloro-2-oxo-1,2-dihydro...)
Show SMILES COC(=O)Nc1ccc(CN[C@@H](Cc2ccccc2)C(=O)N2CCC3(C2)OC(=O)Nc2ccc(Cl)cc32)cc1
Show InChI InChI=1S/C29H29ClN4O5/c1-38-27(36)32-22-10-7-20(8-11-22)17-31-25(15-19-5-3-2-4-6-19)26(35)34-14-13-29(18-34)23-16-21(30)9-12-24(23)33-28(37)39-29/h2-12,16,25,31H,13-15,17-18H2,1H3,(H,32,36)(H,33,37)/t25-,29?/m0/s1
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8.75E+3 -28.9n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289847
PNG
((4R)-1′-((1-(3-amino-1H-indazol-6-yl)ethyl)-...)
Show SMILES CC(N[C@@H](Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21)c1ccc2c(N)n[nH]c2c1
Show InChI InChI=1S/C29H29ClN6O3/c1-17(19-7-9-21-24(14-19)34-35-26(21)31)32-25(13-18-5-3-2-4-6-18)27(37)36-12-11-29(16-36)22-15-20(30)8-10-23(22)33-28(38)39-29/h2-10,14-15,17,25,32H,11-13,16H2,1H3,(H,33,38)(H3,31,34,35)/t17?,25-,29?/m0/s1
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8.75E+3 -28.9n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289834
PNG
((4R)-6-chloro-1′-(3-cyclopropyl-2-((6-fluoro...)
Show SMILES Fc1ccc2c(NC(CC3CC3)C(=O)N3CCC[C@@]4(C3)OC(=O)Nc3ccc(Cl)cc43)n[nH]c2c1
Show InChI InChI=1S/C25H25ClFN5O3/c26-15-4-7-19-18(11-15)25(35-24(34)29-19)8-1-9-32(13-25)23(33)21(10-14-2-3-14)28-22-17-6-5-16(27)12-20(17)30-31-22/h4-7,11-12,14,21H,1-3,8-10,13H2,(H,29,34)(H2,28,30,31)/t21?,25-/m0/s1
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>8.75E+3>-28.9n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289846
PNG
(Methyl (4-(1-(((S)-1-((R)-6-chloro-2-oxo-1,2-dihyd...)
Show SMILES COC(=O)Nc1ccc(cc1)C(N[C@@H](Cc1ccccc1)C(=O)N1CCC2(C1)OC(=O)Nc1ccc(Cl)cc21)C(F)(F)F
Show InChI InChI=1S/C30H28ClF3N4O5/c1-42-27(40)35-21-10-7-19(8-11-21)25(30(32,33)34)36-24(15-18-5-3-2-4-6-18)26(39)38-14-13-29(17-38)22-16-20(31)9-12-23(22)37-28(41)43-29/h2-12,16,24-25,36H,13-15,17H2,1H3,(H,35,40)(H,37,41)/t24-,25?,29?/m0/s1
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8.75E+3 -28.9n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289791
PNG
(US10093683, Example 20A)
Show SMILES COC(=O)Nc1ccc(cc1)C(=O)N[C@@H](CC1CC1)C(=O)N1CC[C@@]2(C1)C(=O)Nc1ccc(Cl)cc21
Show InChI InChI=1S/C26H27ClN4O5/c1-36-25(35)28-18-7-4-16(5-8-18)22(32)29-21(12-15-2-3-15)23(33)31-11-10-26(14-31)19-13-17(27)6-9-20(19)30-24(26)34/h4-9,13,15,21H,2-3,10-12,14H2,1H3,(H,28,35)(H,29,32)(H,30,34)/t21-,26-/m0/s1
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8.75E+3 -28.9n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289856
PNG
(N-(4-(((S)-1-((R)-6-chloro-2-oxo-1,2-dihydrospiro[...)
Show SMILES CC(=O)Nc1ccc(N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc32)cc1
Show InChI InChI=1S/C29H29ClN4O4/c1-19(35)31-22-9-11-23(12-10-22)32-26(16-20-6-3-2-4-7-20)27(36)34-15-5-14-29(18-34)24-17-21(30)8-13-25(24)33-28(37)38-29/h2-4,6-13,17,26,32H,5,14-16,18H2,1H3,(H,31,35)(H,33,37)/t26-,29-/m0/s1
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1.00E+4 -28.5n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM289857
PNG
((R)-1′-((S)-2-((5-(1H-pyrazol-3-yl)pyridin-2...)
Show SMILES Clc1ccc2NC(=O)O[C@]3(CCCN(C3)C(=O)[C@H](Cc3ccccc3)Nc3ccc(cn3)-c3cc[nH]n3)c2c1
Show InChI InChI=1S/C29H27ClN6O3/c30-21-8-9-24-22(16-21)29(39-28(38)34-24)12-4-14-36(18-29)27(37)25(15-19-5-2-1-3-6-19)33-26-10-7-20(17-31-26)23-11-13-32-35-23/h1-3,5-11,13,16-17,25H,4,12,14-15,18H2,(H,31,33)(H,32,35)(H,34,38)/t25-,29-/m0/s1
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1.00E+4 -28.5n/an/an/an/an/a7.425



Merck Sharp & Dohme Corp.

US Patent


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


US Patent US10093683 (2018)

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