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Patent code US10208068

Compile Data Set for Download or QSAR
Found 46 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))
BDBM350469
PNG
(US10208068, Example 40)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCC[C@@H](C)C(=O)Nc2c1)NC(=O)c1cnn(c1C)-c1cccc(Cl)c1F
Show InChI InChI=1S/C29H29ClFN7O4/c1-15-6-4-8-21(36-28(40)19-13-33-38(16(19)2)24-9-5-7-20(30)25(24)31)26-32-14-23(35-26)18-11-10-17(34-29(41)42-3)12-22(18)37-27(15)39/h5,7,9-15,21H,4,6,8H2,1-3H3,(H,32,35)(H,34,41)(H,36,40)(H,37,39)/t15-,21+/m1/s1
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<5n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350459
PNG
(US10208068, Example 3)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3cn(nn3)-c3cccc(Cl)c3F)c3cc-2ccn3)c1
Show InChI InChI=1S/C29H27ClFN7O4/c1-16-5-3-7-21(34-28(40)24-15-38(37-36-24)25-8-4-6-20(30)26(25)31)23-13-17(11-12-32-23)19-10-9-18(33-29(41)42-2)14-22(19)35-27(16)39/h4,6,8-16,21H,3,5,7H2,1-2H3,(H,33,41)(H,34,40)(H,35,39)/t16-,21+/m1/s1
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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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350481
PNG
(US10208068, Example 131)
Show SMILES C[C@@H]1CCC[C@H](NC(=O)c2nnc(c2C)-c2cccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)OCCc3ccccn3)cc2NC1=O
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<5n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350500
PNG
(US10208068, Example 251)
Show SMILES COCCOC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3ncn(c3C)-c3cccc(Cl)c3F)c3cc-2ccn3)c1
Show InChI InChI=1S/C33H34ClFN6O5/c1-19-6-4-8-25(39-32(43)30-20(2)41(18-37-30)28-9-5-7-24(34)29(28)35)27-16-21(12-13-36-27)23-11-10-22(17-26(23)40-31(19)42)38-33(44)46-15-14-45-3/h5,7,9-13,16-19,25H,4,6,8,14-15H2,1-3H3,(H,38,44)(H,39,43)(H,40,42)/t19-,25+/m1/s1
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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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350498
PNG
(US10208068, Example 234)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC[C@H](NC(=O)c3cnn(c3C)-c3cccc(Cl)c3F)c3cc-2ccn3)c1
Show InChI InChI=1S/C30H28ClFN6O4/c1-17-21(16-34-38(17)26-8-5-6-22(31)28(26)32)29(40)37-23-7-3-4-9-27(39)36-24-15-19(35-30(41)42-2)10-11-20(24)18-12-13-33-25(23)14-18/h5-6,8,10-16,23H,3-4,7,9H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)/t23-/m0/s1
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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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350480
PNG
(US10208068, Example 127)
Show SMILES C[C@@H]1CCC[C@H](NC(=O)c2nnc(c2C)-c2cccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)OCCC3COC3)cc2NC1=O
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<5n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350476
PNG
(US10208068, Example 78)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3cnn(c3C)-c3cccc(Cl)c3F)c3cc-2ccn3)c1
Show InChI InChI=1S/C31H30ClFN6O4/c1-17-6-4-8-24(37-30(41)22-16-35-39(18(22)2)27-9-5-7-23(32)28(27)33)26-14-19(12-13-34-26)21-11-10-20(36-31(42)43-3)15-25(21)38-29(17)40/h5,7,9-17,24H,4,6,8H2,1-3H3,(H,36,42)(H,37,41)(H,38,40)/t17-,24+/m1/s1
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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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350462
PNG
(US10208068, Example 15)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3nnn(c3Cl)-c3cccc(Cl)c3F)c3cc-2ccn3)c1
Show InChI InChI=1S/C29H26Cl2FN7O4/c1-15-5-3-7-20(35-28(41)25-26(31)39(38-37-25)23-8-4-6-19(30)24(23)32)22-13-16(11-12-33-22)18-10-9-17(34-29(42)43-2)14-21(18)36-27(15)40/h4,6,8-15,20H,3,5,7H2,1-2H3,(H,34,42)(H,35,41)(H,36,40)/t15-,20+/m1/s1
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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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350488
PNG
((10R,14S)-5-Amino-14-[1-(3-chloro-2-fluorophenyl)-...)
Show SMILES C[C@@H]1CCC[C@H](NC(=O)c2nnn(c2C)-c2cccc(Cl)c2F)c2cc(ccn2)-c2cc(C(O)=O)c(N)cc2NC1=O
Show InChI InChI=1S/C29H27ClFN7O4/c1-14-5-3-7-21(34-28(40)26-15(2)38(37-36-26)24-8-4-6-19(30)25(24)31)23-11-16(9-10-33-23)17-12-18(29(41)42)20(32)13-22(17)35-27(14)39/h4,6,8-14,21H,3,5,7,32H2,1-2H3,(H,34,40)(H,35,39)(H,41,42)/t14-,21+/m1/s1
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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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350478
PNG
(US10208068, Example 113)
Show SMILES C[C@@H]1CCC[C@H](NC(=O)c2nnc(c2C)-c2cccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)ONCc3ccon3)cc2NC1=O
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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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350479
PNG
(US10208068, Example 120)
Show SMILES CCCOC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3nnc(c3C)-c3cccc(Cl)c3F)c3cc-2ccn3)c1
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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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350465
PNG
(Methyl N-[(14S)-14-[1-(3-chloro-2-fluorophenyl)-1H...)
Show SMILES CCC1CCC[C@H](NC(=O)c2cn(nn2)-c2cccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2NC1=O
Show InChI InChI=1S/C30H29ClFN7O4/c1-3-17-6-4-8-22(35-29(41)25-16-39(38-37-25)26-9-5-7-21(31)27(26)32)24-14-18(12-13-33-24)20-11-10-19(34-30(42)43-2)15-23(20)36-28(17)40/h5,7,9-17,22H,3-4,6,8H2,1-2H3,(H,34,42)(H,35,41)(H,36,40)/t17?,22-/m0/s1
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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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350502
PNG
(US10208068, Example 257)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3ncn(c3C)-c3cccc(Cl)c3F)c3cc-2cc(OC)n3)c1
Show InChI InChI=1S/C32H32ClFN6O5/c1-17-7-5-9-23(38-31(42)29-18(2)40(16-35-29)26-10-6-8-22(33)28(26)34)25-13-19(14-27(37-25)44-3)21-12-11-20(36-32(43)45-4)15-24(21)39-30(17)41/h6,8,10-17,23H,5,7,9H2,1-4H3,(H,36,43)(H,38,42)(H,39,41)/t17-,23+/m1/s1
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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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350501
PNG
(US10208068, Example 256)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3ncn(c3C)-c3cccc(Cl)c3F)c3cc-2cc(=O)[nH]3)c1
Show InChI InChI=1S/C31H30ClFN6O5/c1-16-6-4-8-22(37-30(42)28-17(2)39(15-34-28)25-9-5-7-21(32)27(25)33)24-12-18(13-26(40)36-24)20-11-10-19(35-31(43)44-3)14-23(20)38-29(16)41/h5,7,9-16,22H,4,6,8H2,1-3H3,(H,35,43)(H,36,40)(H,37,42)(H,38,41)/t16-,22+/m1/s1
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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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350499
PNG
(US10208068, Example 246)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3cnn(c3C)-c3cccc(Cl)c3F)c3cc-2cnn3)c1
Show InChI InChI=1S/C30H29ClFN7O4/c1-16-6-4-8-23(36-29(41)21-15-34-39(17(21)2)26-9-5-7-22(31)27(26)32)25-12-18(14-33-38-25)20-11-10-19(35-30(42)43-3)13-24(20)37-28(16)40/h5,7,9-16,23H,4,6,8H2,1-3H3,(H,35,42)(H,36,41)(H,37,40)/t16-,23+/m1/s1
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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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350496
PNG
(US10208068, Example 227)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3cnn(c3C)-c3cccc(Cl)c3F)c3cc(OC)nc-2c3)c1
Show InChI InChI=1S/C32H32ClFN6O5/c1-17-7-5-9-24(38-31(42)22-16-35-40(18(22)2)27-10-6-8-23(33)29(27)34)19-13-25(37-28(14-19)44-3)21-12-11-20(36-32(43)45-4)15-26(21)39-30(17)41/h6,8,10-17,24H,5,7,9H2,1-4H3,(H,36,43)(H,38,42)(H,39,41)/t17-,24+/m1/s1
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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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350482
PNG
(US10208068, Example 133)
Show SMILES C[C@@H]1CCC[C@H](NC(=O)c2nnc(c2C)-c2cccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)OCCc3ccco3)cc2NC1=O
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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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350483
PNG
(US10208068, Example 134)
Show SMILES C[C@@H]1CCC[C@H](NC(=O)c2nnc(c2C)-c2cccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)OCCC3CCCO3)cc2NC1=O
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<5n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350485
PNG
(Fluoromethyl N-[(10R,14S)-14-[1-(3-chloro-2-fluoro...)
Show SMILES C[C@@H]1CCC[C@H](NC(=O)c2nnn(c2C)-c2cccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)OCF)cc2NC1=O
Show InChI InChI=1S/C30H28ClF2N7O4/c1-16-5-3-7-22(36-29(42)27-17(2)40(39-38-27)25-8-4-6-21(31)26(25)33)24-13-18(11-12-34-24)20-10-9-19(35-30(43)44-15-32)14-23(20)37-28(16)41/h4,6,8-14,16,22H,3,5,7,15H2,1-2H3,(H,35,43)(H,36,42)(H,37,41)/t16-,22+/m1/s1
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5.49n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350460
PNG
(US10208068, Example 5)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3cnn(c3)-c3cccc(Cl)c3)c3cc-2ccn3)c1
Show InChI InChI=1S/C30H29ClN6O4/c1-18-5-3-8-25(35-29(39)20-16-33-37(17-20)23-7-4-6-21(31)14-23)27-13-19(11-12-32-27)24-10-9-22(34-30(40)41-2)15-26(24)36-28(18)38/h4,6-7,9-18,25H,3,5,8H2,1-2H3,(H,34,40)(H,35,39)(H,36,38)/t18-,25+/m1/s1
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5.52n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350492
PNG
((10R,14S)-14-C-1-(3-Chloro-2-fluorophenyl)-5-methy...)
Show SMILES C[C@@H]1CCC[C@H](NC(=O)c2cnn(c2C)-c2cccc(Cl)c2F)c2cc(ccn2)-c2ccc(cc2NC1=O)C(N)=O
Show InChI InChI=1S/C30H28ClFN6O3/c1-16-5-3-7-23(36-30(41)21-15-35-38(17(21)2)26-8-4-6-22(31)27(26)32)25-13-18(11-12-34-25)20-10-9-19(28(33)39)14-24(20)37-29(16)40/h4,6,8-16,23H,3,5,7H2,1-2H3,(H2,33,39)(H,36,41)(H,37,40)/t16-,23+/m1/s1
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6.65n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350464
PNG
(Methyl N-[(14S)-14-[1-(3-chloro-2-fluorophenyl)-1H...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC[C@H](NC(=O)c3cnn(c3)-c3cccc(Cl)c3F)c3cc-2ccn3)c1
Show InChI InChI=1S/C29H26ClFN6O4/c1-41-29(40)34-19-9-10-20-17-11-12-32-24(13-17)22(6-2-3-8-26(38)35-23(20)14-19)36-28(39)18-15-33-37(16-18)25-7-4-5-21(30)27(25)31/h4-5,7,9-16,22H,2-3,6,8H2,1H3,(H,34,40)(H,35,38)(H,36,39)/t22-/m0/s1
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9.08n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350489
PNG
(1-(3-Chloro-2-fluorophenyl)-5-methyl-N-[(10R,14S)-...)
Show SMILES C[C@@H]1CCC[C@H](NC(=O)c2nnn(c2C)-c2cccc(Cl)c2F)c2cc(ccn2)-c2ccc(Nc3nnc(C)o3)cc2NC1=O
Show InChI InChI=1S/C31H29ClFN9O3/c1-16-6-4-8-23(36-30(44)28-17(2)42(41-39-28)26-9-5-7-22(32)27(26)33)25-14-19(12-13-34-25)21-11-10-20(15-24(21)37-29(16)43)35-31-40-38-18(3)45-31/h5,7,9-16,23H,4,6,8H2,1-3H3,(H,35,40)(H,36,44)(H,37,43)/t16-,23+/m1/s1
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9.94n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350474
PNG
(US10208068, Example 72)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3cn(cn3)-c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1
Show InChI InChI=1S/C30H27ClF2N6O4/c1-16-4-3-5-22(37-29(41)25-14-39(15-35-25)27-21(32)9-8-20(31)26(27)33)24-12-17(10-11-34-24)19-7-6-18(36-30(42)43-2)13-23(19)38-28(16)40/h6-16,22H,3-5H2,1-2H3,(H,36,42)(H,37,41)(H,38,40)/t16-,22+/m1/s1
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10.4n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350468
PNG
(US10208068, Example 39)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCC[C@@H](C)C(=O)Nc2c1)NC(=O)c1nnn(c1C)-c1cccc(Cl)c1F
Show InChI InChI=1S/C28H28ClFN8O4/c1-14-6-4-8-19(34-27(40)24-15(2)38(37-36-24)22-9-5-7-18(29)23(22)30)25-31-13-21(33-25)17-11-10-16(32-28(41)42-3)12-20(17)35-26(14)39/h5,7,9-14,19H,4,6,8H2,1-3H3,(H,31,33)(H,32,41)(H,34,40)(H,35,39)/t14-,19+/m1/s1
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10.8n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350467
PNG
(Methyl N-[(14S)-14-[1-(3-chloro-2-fluorophenyl)-1H...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC[C@H](NC(=O)c3cnn(c3)-c3cccc(Cl)c3F)c3cc-2cnc3F)c1
Show InChI InChI=1S/C29H25ClF2N6O4/c1-42-29(41)35-18-9-10-19-16-11-20(27(32)33-13-16)22(6-2-3-8-25(39)36-23(19)12-18)37-28(40)17-14-34-38(15-17)24-7-4-5-21(30)26(24)31/h4-5,7,9-15,22H,2-3,6,8H2,1H3,(H,35,41)(H,36,39)(H,37,40)/t22-/m0/s1
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11.4n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350470
PNG
(US10208068, Example 41)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCC[C@@H](C)C(=O)Nc2c1)NC(=O)c1cnn(c1C)-c1cccc(Cl)c1
Show InChI InChI=1S/C29H30ClN7O4/c1-16-6-4-9-23(35-28(39)22-14-32-37(17(22)2)20-8-5-7-18(30)12-20)26-31-15-25(34-26)21-11-10-19(33-29(40)41-3)13-24(21)36-27(16)38/h5,7-8,10-16,23H,4,6,9H2,1-3H3,(H,31,34)(H,33,40)(H,35,39)(H,36,38)/t16-,23+/m1/s1
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12.8n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350503
PNG
(US10208068, Example 262)
Show SMILES COC(=O)Nc1ccc2-c3nc(c[nH]3)[C@H](CCC[C@@H](C)C(=O)Nc2c1)NC(=O)c1cnn(c1C)-c1cccc(Cl)c1F
Show InChI InChI=1S/C29H29ClFN7O4/c1-15-6-4-8-21(36-28(40)19-13-33-38(16(19)2)24-9-5-7-20(30)25(24)31)23-14-32-26(35-23)18-11-10-17(34-29(41)42-3)12-22(18)37-27(15)39/h5,7,9-15,21H,4,6,8H2,1-3H3,(H,32,35)(H,34,41)(H,36,40)(H,37,39)/t15-,21+/m1/s1
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13.6n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350487
PNG
(Ethyl 2-{[(10R,14S)-14-[1-(3-chloro-2-fluorophenyl...)
Show SMILES CCOC(=O)CNc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3nnn(c3C)-c3cccc(Cl)c3F)c3cc-2ccn3)c1
Show InChI InChI=1S/C32H33ClFN7O4/c1-4-45-28(42)17-36-21-11-12-22-20-13-14-35-26(15-20)24(9-5-7-18(2)31(43)38-25(22)16-21)37-32(44)30-19(3)41(40-39-30)27-10-6-8-23(33)29(27)34/h6,8,10-16,18,24,36H,4-5,7,9,17H2,1-3H3,(H,37,44)(H,38,43)/t18-,24+/m1/s1
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16.8n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350486
PNG
(US10208068, Example 151)
Show SMILES C[C@@H]1CCC[C@H](NC(=O)c2nnc(c2C)-c2cccc(Cl)c2F)c2cc(ccn2)-c2ccc(Nc3ccncn3)cc2NC1=O
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17.3n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350473
PNG
(US10208068, Example 71)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3c(C)nn(c3C)-c3cc(Cl)ccn3)c3cc-2ccn3)c1
Show InChI InChI=1S/C31H32ClN7O4/c1-17-6-5-7-24(36-30(41)28-18(2)38-39(19(28)3)27-15-21(32)11-13-34-27)26-14-20(10-12-33-26)23-9-8-22(35-31(42)43-4)16-25(23)37-29(17)40/h8-17,24H,5-7H2,1-4H3,(H,35,42)(H,36,41)(H,37,40)/t17-,24+/m1/s1
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32.8n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350504
PNG
(US10208068, Example 263)
Show SMILES COC(=O)Nc1ccc2-c3nc(c[nH]3)[C@H](CCC[C@@H](C)C(=O)Nc2c1)NC(=O)c1ncn(c1C)-c1cccc(Cl)c1F
Show InChI InChI=1S/C29H29ClFN7O4/c1-15-6-4-8-20(36-28(40)25-16(2)38(14-33-25)23-9-5-7-19(30)24(23)31)22-13-32-26(35-22)18-11-10-17(34-29(41)42-3)12-21(18)37-27(15)39/h5,7,9-15,20H,4,6,8H2,1-3H3,(H,32,35)(H,34,41)(H,36,40)(H,37,39)/t15-,20+/m1/s1
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33.2n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350475
PNG
(US10208068, Example 75)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3cncc(c3)-c3cccc(Cl)c3F)c3cc-2ccn3)c1
Show InChI InChI=1S/C32H29ClFN5O4/c1-18-5-3-8-26(38-31(41)21-13-20(16-35-17-21)24-6-4-7-25(33)29(24)34)28-14-19(11-12-36-28)23-10-9-22(37-32(42)43-2)15-27(23)39-30(18)40/h4,6-7,9-18,26H,3,5,8H2,1-2H3,(H,37,42)(H,38,41)(H,39,40)/t18-,26+/m1/s1
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36.5n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350477
PNG
(Methyl N-[(14S)-14-[1-(3-chloro-2-fluorophenyl)-5-...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)CCCC(C)[C@H](NC(=O)c3nnn(c3C)-c3cccc(Cl)c3F)c3cc-2ccn3)c1
Show InChI InChI=1S/C30H29ClFN7O4/c1-16-6-4-9-25(40)35-22-15-19(34-30(42)43-3)10-11-20(22)18-12-13-33-23(14-18)27(16)36-29(41)28-17(2)39(38-37-28)24-8-5-7-21(31)26(24)32/h5,7-8,10-16,27H,4,6,9H2,1-3H3,(H,34,42)(H,35,40)(H,36,41)/t16?,27-/m0/s1
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52.6n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350491
PNG
(Methyl N-[(10R,14S)-14-[1-(3-chloro-2-fluorophenyl...)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)C(O)CC[C@H](NC(=O)c3cnn(c3C)-c3cccc(Cl)c3F)c3cc-2ccn3)c1
Show InChI InChI=1S/C31H30ClFN6O5/c1-16-27(40)10-9-23(37-30(42)21-15-35-39(17(21)2)26-6-4-5-22(32)28(26)33)25-13-18(11-12-34-25)20-8-7-19(36-31(43)44-3)14-24(20)38-29(16)41/h4-8,11-16,23,27,40H,9-10H2,1-3H3,(H,36,43)(H,37,42)(H,38,41)/t16-,23+,27?/m1/s1
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54.9n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350461
PNG
(US10208068, Example 11)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3cnn(c3)C3CCCNC3)c3cc-2ccn3)c1
Show InChI InChI=1S/C29H35N7O4/c1-18-5-3-7-24(34-28(38)20-15-32-36(17-20)22-6-4-11-30-16-22)26-13-19(10-12-31-26)23-9-8-21(33-29(39)40-2)14-25(23)35-27(18)37/h8-10,12-15,17-18,22,24,30H,3-7,11,16H2,1-2H3,(H,33,39)(H,34,38)(H,35,37)/t18-,22?,24+/m1/s1
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69.4n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350463
PNG
(US10208068, Example 18)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](NC(=O)c3ncn(c3Cl)-c3cccc(C)c3)c3cc-2ccn3)c1
Show InChI InChI=1S/C31H31ClN6O4/c1-18-6-4-8-22(14-18)38-17-34-27(28(38)32)30(40)36-24-9-5-7-19(2)29(39)37-25-16-21(35-31(41)42-3)10-11-23(25)20-12-13-33-26(24)15-20/h4,6,8,10-17,19,24H,5,7,9H2,1-3H3,(H,35,41)(H,36,40)(H,37,39)/t19-,24+/m1/s1
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98.7n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350494
PNG
(US10208068, Example 207)
Show SMILES COC(=O)Nc1ccc2-c3cnc(n3)[C@H](CCC[C@@H](C)C(=O)Nc2c1)NC(=O)c1nnn(c1C)-c1c(F)ccc(Cl)c1F
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153n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350466
PNG
(Ethyl (9R,14S)-14-[1-(3-chloro-2-fluorophenyl)-1H-...)
Show SMILES CCOC(=O)C1CCCC[C@H](NC(=O)c2cnn(c2)-c2cccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2N1
Show InChI InChI=1S/C32H32ClFN6O5/c1-3-45-31(42)25-9-5-4-8-24(39-30(41)20-17-36-40(18-20)28-10-6-7-23(33)29(28)34)27-15-19(13-14-35-27)22-12-11-21(16-26(22)38-25)37-32(43)44-2/h6-7,10-18,24-25,38H,3-5,8-9H2,1-2H3,(H,37,43)(H,39,41)/t24-,25?/m0/s1
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178n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM142900
PNG
(US10208068, Example 52 | US8940720, I-10)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCCC(=O)Nc2c1)NC(=O)c1cn(nn1)-c1cccc(Cl)c1
Show InChI InChI=1S/C26H25ClN8O4/c1-39-26(38)29-16-9-10-18-20(12-16)30-23(36)8-3-2-7-19(24-28-13-21(18)31-24)32-25(37)22-14-35(34-33-22)17-6-4-5-15(27)11-17/h4-6,9-14,19H,2-3,7-8H2,1H3,(H,28,31)(H,29,38)(H,30,36)(H,32,37)/t19-/m0/s1
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217n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350495
PNG
(Methyl N-[(14S)-14-[1-(3-chloro-2-fluorophenyl)-5-...)
Show SMILES COC(=O)Nc1ccc2-c3ccnc(c3)[C@H](CCCC(C)NC(=O)c2c1)NC(=O)c1cnn(c1C)-c1cccc(Cl)c1F
Show InChI InChI=1S/C31H30ClFN6O4/c1-17-6-4-8-25(38-30(41)23-16-35-39(18(23)2)27-9-5-7-24(32)28(27)33)26-14-19(12-13-34-26)21-11-10-20(37-31(42)43-3)15-22(21)29(40)36-17/h5,7,9-17,25H,4,6,8H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)/t17?,25-/m0/s1
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312n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350484
PNG
(1-(3-Chloro-2-fluorophenyl)-5-methyl-N-[(10R,14S)-...)
Show SMILES C[C@@H]1CCC[C@H](NC(=O)c2nnn(c2C)-c2cccc(Cl)c2F)c2cc(ccn2)-c2ccc(NC(=O)C(F)(F)F)cc2NC1=O
Show InChI InChI=1S/C30H26ClF4N7O3/c1-15-5-3-7-21(38-28(44)26-16(2)42(41-40-26)24-8-4-6-20(31)25(24)32)23-13-17(11-12-36-23)19-10-9-18(14-22(19)39-27(15)43)37-29(45)30(33,34)35/h4,6,8-15,21H,3,5,7H2,1-2H3,(H,37,45)(H,38,44)(H,39,43)/t15-,21+/m1/s1
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547n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350472
PNG
(Methyl ((12E,15S)-15-(((2-(3-chloro-2,6-difluoroph...)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](C\C=C/CCC(=O)Nc2c1)NC(=O)c1c[nH]c(n1)-c1c(F)ccc(Cl)c1F
Show InChI InChI=1S/C28H24ClF2N7O4/c1-42-28(41)34-14-7-8-15-19(11-14)35-22(39)6-4-2-3-5-18(25-32-12-20(15)36-25)38-27(40)21-13-33-26(37-21)23-17(30)10-9-16(29)24(23)31/h2-3,7-13,18H,4-6H2,1H3,(H,32,36)(H,33,37)(H,34,41)(H,35,39)(H,38,40)/b3-2+/t18-/m0/s1
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935n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350493
PNG
((14S)-14-C-1-(3-Chloro-2-fluorophenyl)-5-methyl-1H...)
Show SMILES CN(C)C(=O)c1ccc-2c(NC(=O)CCCC[C@H](NC(=O)c3cnn(c3C)-c3cccc(Cl)c3F)c3cc-2ccn3)c1
Show InChI InChI=1S/C31H30ClFN6O3/c1-18-22(17-35-39(18)27-9-6-7-23(32)29(27)33)30(41)37-24-8-4-5-10-28(40)36-25-16-20(31(42)38(2)3)11-12-21(25)19-13-14-34-26(24)15-19/h6-7,9,11-17,24H,4-5,8,10H2,1-3H3,(H,36,40)(H,37,41)/t24-/m0/s1
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2.98E+3n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350497
PNG
(US10208068, Example 232)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@@H](C)CCC[C@@H](NC(=O)c3cnn(c3C)-c3cccc(Cl)c3F)c3cc-2ncc3F)c1
Show InChI InChI=1S/C31H29ClF2N6O4/c1-16-6-4-8-24(38-30(42)21-14-36-40(17(21)2)27-9-5-7-22(32)28(27)34)20-13-25(35-15-23(20)33)19-11-10-18(37-31(43)44-3)12-26(19)39-29(16)41/h5,7,9-16,24H,4,6,8H2,1-3H3,(H,37,43)(H,38,42)(H,39,41)/t16-,24+/m0/s1
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4.29E+3n/an/an/an/an/an/an/an/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 US10208068 (2019)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM350490
PNG
(1-(3-Chloro-2-fluorophenyl)-5-methyl-N-[(10S,14S)-...)
Show SMILES C[C@H]1CCC[C@H](NC(=O)c2nnn(c2C)-c2cccc(Cl)c2F)c2cc(ccn2)-c2ccc(cc2NC1=O)-c1ccn[nH]1
Show InChI InChI=1S/C31H28ClFN8O2/c1-17-5-3-7-24(36-31(43)29-18(2)41(40-39-29)27-8-4-6-22(32)28(27)33)26-15-19(11-13-34-26)21-10-9-20(23-12-14-35-38-23)16-25(21)37-30(17)42/h4,6,8-17,24H,3,5,7H2,1-2H3,(H,35,38)(H,36,43)(H,37,42)/t17-,24-/m0/s1
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5.08E+3n/an/an/an/an/an/an/an/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 US10208068 (2019)

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