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Found 559 hits of Enz. Inhib. data with enzyme = 'Coagulation factor XI' and Substrate = 'to-be-curated'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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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0.600 -12.6n/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 -12.5n/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))
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 -12.5n/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))
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 -11.8n/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))
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 -11.7n/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))
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 -11.7n/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))
BDBM285852
PNG
(5-(2-{3-[5-chloro-2- (1H-tetrazol-1- yl)phenyl]-1-...)
Show SMILES OC(=O)c1ccc(s1)-c1cnc([nH]1)C1CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C23H16ClN7O3S/c24-14-2-4-18(30-11-26-28-29-30)16(8-14)13-7-12-1-3-15(21(12)31(34)10-13)22-25-9-17(27-22)19-5-6-20(35-19)23(32)33/h2,4-11,15H,1,3H2,(H,25,27)(H,32,33)
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3.08n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...


US Patent US10081617 (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 -11.6n/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))
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 -11.4n/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))
BDBM286009
PNG
((E/Z)-(+/-)-Methyl N-[8-({2-[5-chloro-2-(1H-1,2,3,...)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)CCC=CCC(NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C26H27ClN8O5/c1-40-26(39)30-18-8-9-19-21(14-18)31-23(36)6-4-2-3-5-20(32-24(19)37)25(38)28-12-11-16-13-17(27)7-10-22(16)35-15-29-33-34-35/h2-3,7-10,13-15,20H,4-6,11-12H2,1H3,(H,28,38)(H,30,39)(H,31,36)(H,32,37)
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<5n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM286021
PNG
((E)-Methyl N-[8-({2-[5-chloro-2-(1H-1,2,3,4-tetraz...)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)CC(C)\C=C\C[C@@H](NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C27H29ClN8O5/c1-16-4-3-5-21(26(39)29-11-10-17-13-18(28)6-9-23(17)36-15-30-34-35-36)33-25(38)20-8-7-19(31-27(40)41-2)14-22(20)32-24(37)12-16/h3-4,6-9,13-16,21H,5,10-12H2,1-2H3,(H,29,39)(H,31,40)(H,32,37)(H,33,38)/b4-3+/t16?,21-/m1/s1
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<5n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM286012
PNG
((E)-Methyl N-[8-({2-[5-chloro-2-(1H-1,2,3,4-tetraz...)
Show SMILES Clc1ccc(c(CCNC(=O)[C@H]2CC=CCCC(=O)Nc3ccccc3C(=O)N2)c1)-n1cnnn1
Show InChI InChI=1S/C24H24ClN7O3/c25-17-10-11-21(32-15-27-30-31-32)16(14-17)12-13-26-24(35)20-8-2-1-3-9-22(33)28-19-7-5-4-6-18(19)23(34)29-20/h1-2,4-7,10-11,14-15,20H,3,8-9,12-13H2,(H,26,35)(H,28,33)(H,29,34)/t20-/m1/s1
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<5n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM286020
PNG
((E)-(+/-)-Methyl N-[8-({2-[5-chloro-2-(1H-1,2,3,4-...)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)CC(C)\C=C\CC(NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C27H29ClN8O5/c1-16-4-3-5-21(26(39)29-11-10-17-13-18(28)6-9-23(17)36-15-30-34-35-36)33-25(38)20-8-7-19(31-27(40)41-2)14-22(20)32-24(37)12-16/h3-4,6-9,13-16,21H,5,10-12H2,1-2H3,(H,29,39)(H,31,40)(H,32,37)(H,33,38)/b4-3+
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6.24n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (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 -11.1n/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))
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 -11.0n/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))
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 -10.9n/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))
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 -10.9n/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))
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 -10.8n/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))
BDBM286008
PNG
(US10081623, Example 21)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)[C@@H](C)CCCC[C@H](NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C27H31ClN8O5/c1-16-5-3-4-6-21(26(39)29-12-11-17-13-18(28)7-10-23(17)36-15-30-34-35-36)32-25(38)20-9-8-19(31-27(40)41-2)14-22(20)33-24(16)37/h7-10,13-16,21H,3-6,11-12H2,1-2H3,(H,29,39)(H,31,40)(H,32,38)(H,33,37)/t16-,21-/m0/s1
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14.1n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (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 -10.6n/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))
BDBM286019
PNG
((Z)-(+/-)-Methyl N-[8-({2-[5-chloro-2-(1H-1,2,3,4-...)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)CC(C)\C=C/CC(NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C27H29ClN8O5/c1-16-4-3-5-21(26(39)29-11-10-17-13-18(28)6-9-23(17)36-15-30-34-35-36)33-25(38)20-8-7-19(31-27(40)41-2)14-22(20)32-24(37)12-16/h3-4,6-9,13-16,21H,5,10-12H2,1-2H3,(H,29,39)(H,31,40)(H,32,37)(H,33,38)/b4-3-
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17.4n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285988
PNG
((+/-)-Methyl N-[8-({2-[5-chloro-2-(1H-1,2,3,4-tetr...)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)CCCCCC(NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C26H29ClN8O5/c1-40-26(39)30-18-8-9-19-21(14-18)31-23(36)6-4-2-3-5-20(32-24(19)37)25(38)28-12-11-16-13-17(27)7-10-22(16)35-15-29-33-34-35/h7-10,13-15,20H,2-6,11-12H2,1H3,(H,28,38)(H,30,39)(H,31,36)(H,32,37)
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17.9n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (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 -10.6n/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))
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 -10.3n/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))
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 -10.2n/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))
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 -10.2n/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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33.6 -10.2n/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))
BDBM286000
PNG
(US10081623, Example 13)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)CCC[C@@H](NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C27H31ClN8O5/c1-16-4-3-5-21(26(39)29-11-10-17-13-18(28)6-9-23(17)36-15-30-34-35-36)33-25(38)20-8-7-19(31-27(40)41-2)14-22(20)32-24(37)12-16/h6-9,13-16,21H,3-5,10-12H2,1-2H3,(H,29,39)(H,31,40)(H,32,37)(H,33,38)/t16-,21+/m0/s1
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34.3n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM286014
PNG
((E/Z)-(+/-)-N-{2-[5-Chloro-2-(1H-1,2,3,4-tetrazol-...)
Show SMILES Clc1ccc(c(CCNC(=O)C2CC=CCCC(=O)Nc3ccccc3C(=O)N2)c1)-n1cnnn1
Show InChI InChI=1S/C24H24ClN7O3/c25-17-10-11-21(32-15-27-30-31-32)16(14-17)12-13-26-24(35)20-8-2-1-3-9-22(33)28-19-7-5-4-6-18(19)23(34)29-20/h1-2,4-7,10-11,14-15,20H,3,8-9,12-13H2,(H,26,35)(H,28,33)(H,29,34)
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39.1n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285990
PNG
(Methyl N-[8-({2-[5-chloro-2-(1H-1,2,3,4-tetrazol-1...)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)CCCCC[C@@H](NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C26H29ClN8O5/c1-40-26(39)30-18-8-9-19-21(14-18)31-23(36)6-4-2-3-5-20(32-24(19)37)25(38)28-12-11-16-13-17(27)7-10-22(16)35-15-29-33-34-35/h7-10,13-15,20H,2-6,11-12H2,1H3,(H,28,38)(H,30,39)(H,31,36)(H,32,37)/t20-/m1/s1
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41.9n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (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 -9.94n/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 -9.93n/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 -9.93n/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))
BDBM286005
PNG
(Methyl N-[8-({2-[5-chloro-2-(1H-1,2,3,4-tetrazol-1...)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCCC[C@@H](NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C27H31ClN8O5/c1-16-5-3-4-6-21(26(39)29-12-11-17-13-18(28)7-10-23(17)36-15-30-34-35-36)32-25(38)20-9-8-19(31-27(40)41-2)14-22(20)33-24(16)37/h7-10,13-16,21H,3-6,11-12H2,1-2H3,(H,29,39)(H,31,40)(H,32,38)(H,33,37)/t16-,21-/m1/s1
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54.3n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (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 -9.81n/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))
BDBM286013
PNG
(US10081623, Example 26)
Show SMILES Clc1ccc(c(CCNC(=O)[C@@H]2CC=CCCC(=O)Nc3ccccc3C(=O)N2)c1)-n1cnnn1
Show InChI InChI=1S/C24H24ClN7O3/c25-17-10-11-21(32-15-27-30-31-32)16(14-17)12-13-26-24(35)20-8-2-1-3-9-22(33)28-19-7-5-4-6-18(19)23(34)29-20/h1-2,4-7,10-11,14-15,20H,3,8-9,12-13H2,(H,26,35)(H,28,33)(H,29,34)/t20-/m0/s1
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64.1n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM286003
PNG
((+/-)-Methyl N-[8-({2-[5-chloro-2-(1H-1,2,3,4-tetr...)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)C(C)CCCC[C@@H](NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C27H31ClN8O5/c1-16-5-3-4-6-21(26(39)29-12-11-17-13-18(28)7-10-23(17)36-15-30-34-35-36)32-25(38)20-9-8-19(31-27(40)41-2)14-22(20)33-24(16)37/h7-10,13-16,21H,3-6,11-12H2,1-2H3,(H,29,39)(H,31,40)(H,32,38)(H,33,37)/t16?,21-/m1/s1
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73.2n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (human))
BDBM285998
PNG
( (+/-)-Methyl N-[8-({2-[5-chloro-2-(1H-1,2,3,4-tet...)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)CC(C)CCCC(NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C27H31ClN8O5/c1-16-4-3-5-21(26(39)29-11-10-17-13-18(28)6-9-23(17)36-15-30-34-35-36)33-25(38)20-8-7-19(31-27(40)41-2)14-22(20)32-24(37)12-16/h6-9,13-16,21H,3-5,10-12H2,1-2H3,(H,29,39)(H,31,40)(H,32,37)(H,33,38)
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73.6n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (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 -9.70n/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))
BDBM285999
PNG
(Methyl N-[8-({2-[5-chloro-2-(1H-1,2,3,4-tetrazol-1...)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)CCC[C@H](NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C27H31ClN8O5/c1-16-4-3-5-21(26(39)29-11-10-17-13-18(28)6-9-23(17)36-15-30-34-35-36)33-25(38)20-8-7-19(31-27(40)41-2)14-22(20)32-24(37)12-16/h6-9,13-16,21H,3-5,10-12H2,1-2H3,(H,29,39)(H,31,40)(H,32,37)(H,33,38)/t16-,21-/m0/s1
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81.8n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (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 -9.59n/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 -9.57n/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 -9.54n/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))
BDBM286004
PNG
(US10081623, Example 17)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)C(C)CCCC[C@H](NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C27H31ClN8O5/c1-16-5-3-4-6-21(26(39)29-12-11-17-13-18(28)7-10-23(17)36-15-30-34-35-36)32-25(38)20-9-8-19(31-27(40)41-2)14-22(20)33-24(16)37/h7-10,13-16,21H,3-6,11-12H2,1-2H3,(H,29,39)(H,31,40)(H,32,38)(H,33,37)/t16?,21-/m0/s1
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104n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (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 -9.32n/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))
BDBM286011
PNG
(US10081623, Example 24)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)CC\C=C\C[C@H](NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C26H27ClN8O5/c1-40-26(39)30-18-8-9-19-21(14-18)31-23(36)6-4-2-3-5-20(32-24(19)37)25(38)28-12-11-16-13-17(27)7-10-22(16)35-15-29-33-34-35/h2-3,7-10,13-15,20H,4-6,11-12H2,1H3,(H,28,38)(H,30,39)(H,31,36)(H,32,37)/b3-2+/t20-/m0/s1
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153n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (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 -9.29n/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))
BDBM286010
PNG
( (Z)-Methyl N-[8-({2-[5-chloro-2-(1H-1,2,3,4-tetra...)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)CC\C=C\C[C@@H](NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C26H27ClN8O5/c1-40-26(39)30-18-8-9-19-21(14-18)31-23(36)6-4-2-3-5-20(32-24(19)37)25(38)28-12-11-16-13-17(27)7-10-22(16)35-15-29-33-34-35/h2-3,7-10,13-15,20H,4-6,11-12H2,1H3,(H,28,38)(H,30,39)(H,31,36)(H,32,37)/b3-2+/t20-/m1/s1
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157n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (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 -9.11n/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))
BDBM286022
PNG
(US10081623, Example 35)
Show SMILES COC(=O)Nc1ccc2c(NC(=O)CC(C)\C=C\C[C@H](NC2=O)C(=O)NCCc2cc(Cl)ccc2-n2cnnn2)c1
Show InChI InChI=1S/C27H29ClN8O5/c1-16-4-3-5-21(26(39)29-11-10-17-13-18(28)6-9-23(17)36-15-30-34-35-36)33-25(38)20-8-7-19(31-27(40)41-2)14-22(20)32-24(37)12-16/h3-4,6-9,13-16,21H,5,10-12H2,1-2H3,(H,29,39)(H,31,40)(H,32,37)(H,33,38)/b4-3+/t16?,21-/m0/s1
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216n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...


US Patent US10081623 (2018)

More data for this
Ligand-Target Pair
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