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Patent code US9108951

Compile Data Set for Download or QSAR
Found 16 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))		BDBM161057
PNG
(US9108951, 23 | US9394276, 23 | US9725435, 23)
Show SMILES NC(=O)c1ccc(cc1)-c1nccc2C(N(CCc12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc2cn[nH]c2c1
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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, Vila, IXa, Xa, Xlla, plasma kallikrein or throm...

US Patent US9108951 (2015)


BindingDB Entry DOI: 10.7270/Q2QC028B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM161058
PNG
(US9108951, 28 | US9394276, 28 | US9725435, 28)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3c2ccnc3N2CCOCC2)C(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C30H26ClFN8O5/c31-23-6-7-24(40-17-34-36-37-40)22(26(23)32)5-8-25(41)39-12-10-21-20(9-11-33-28(21)38-13-15-45-16-14-38)27(39)29(42)35-19-3-1-18(2-4-19)30(43)44/h1-9,11,17,27H,10,12-16H2,(H,35,42)(H,43,44)/b8-5+
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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, Vila, IXa, Xa, Xlla, plasma kallikrein or throm...

US Patent US9108951 (2015)


BindingDB Entry DOI: 10.7270/Q2QC028B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM161055
PNG
(US9108951, 10 | US9394276, 10 | US9725435, 10)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)cc1 |r|
Show InChI InChI=1S/C27H20ClFN6O4/c28-21-10-11-22(35-15-30-32-33-35)20(24(21)29)9-12-23(36)34-14-13-16-3-1-2-4-19(16)25(34)26(37)31-18-7-5-17(6-8-18)27(38)39/h1-12,15,25H,13-14H2,(H,31,37)(H,38,39)/b12-9+/t25-/m0/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, Vila, IXa, Xa, Xlla, plasma kallikrein or throm...

US Patent US9108951 (2015)


BindingDB Entry DOI: 10.7270/Q2QC028B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM161065
PNG
(US9108951, 77 | US9394276, 77 | US9725435, 77)
Show SMILES Cc1[nH]nc2CCN(C(C(=O)Nc3ccc(cc3)C(O)=O)c12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1
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 5.02n/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, Vila, IXa, Xa, Xlla, plasma kallikrein or throm...

US Patent US9108951 (2015)


BindingDB Entry DOI: 10.7270/Q2QC028B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM161061
PNG
(US9108951, 48 | US9394276, 48 | US9725435, 48)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)C#Cc2cc(Cl)ccc2-n2cnnn2)cc1 |r|
Show InChI InChI=1S/C27H19ClN6O4/c28-20-8-11-23(34-16-29-31-32-34)19(15-20)7-12-24(35)33-14-13-17-3-1-2-4-22(17)25(33)26(36)30-21-9-5-18(6-10-21)27(37)38/h1-6,8-11,15-16,25H,13-14H2,(H,30,36)(H,37,38)/t25-/m0/s1
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 7.08n/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, Vila, IXa, Xa, Xlla, plasma kallikrein or throm...

US Patent US9108951 (2015)


BindingDB Entry DOI: 10.7270/Q2QC028B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM161052
PNG
(US9108951, 3 | US9394276, 3 | US9725435, 3)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1 |r|
Show InChI InChI=1S/C27H21ClN6O4/c28-20-8-11-23(34-16-29-31-32-34)19(15-20)7-12-24(35)33-14-13-17-3-1-2-4-22(17)25(33)26(36)30-21-9-5-18(6-10-21)27(37)38/h1-12,15-16,25H,13-14H2,(H,30,36)(H,37,38)/b12-7+/t25-/m0/s1
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 10.3n/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, Vila, IXa, Xa, Xlla, plasma kallikrein or throm...

US Patent US9108951 (2015)


BindingDB Entry DOI: 10.7270/Q2QC028B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))		BDBM161063
PNG
(US9108951, 65 | US9394276, 65 | US9725435, 65)
Show SMILES CCc1nn(C)c2CCN(C(C(=O)Nc3ccc(cc3)C(O)=O)c12)C(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C27H25ClN8O4/c1-3-20-24-22(34(2)31-20)12-13-35(25(24)26(38)30-19-8-4-16(5-9-19)27(39)40)23(37)11-6-17-14-18(28)7-10-21(17)36-15-29-32-33-36/h4-11,14-15,25H,3,12-13H2,1-2H3,(H,30,38)(H,39,40)/b11-6+
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 23.3n/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, Vila, IXa, Xa, Xlla, plasma kallikrein or throm...

US Patent US9108951 (2015)


BindingDB Entry DOI: 10.7270/Q2QC028B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM161066
PNG
(US9108951, 86 | US9394276, 86 | US9725435, 86)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3ncccc23)C(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C26H20ClN7O4/c27-18-6-9-22(34-15-29-31-32-34)17(14-18)5-10-23(35)33-13-11-21-20(2-1-12-28-21)24(33)25(36)30-19-7-3-16(4-8-19)26(37)38/h1-10,12,14-15,24H,11,13H2,(H,30,36)(H,37,38)/b10-5+
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 51.2n/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, Vila, IXa, Xa, Xlla, plasma kallikrein or throm...

US Patent US9108951 (2015)


BindingDB Entry DOI: 10.7270/Q2QC028B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM161062
PNG
(US9108951, 55 | US9394276, 55 | US9725435, 55)
Show SMILES CC1(C)CN(C(C(=O)Nc2ccc(cc2)C(O)=O)c2c(Br)cccc12)C(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C29H24BrClN6O4/c1-29(2)15-36(24(38)13-8-18-14-19(31)9-12-23(18)37-16-32-34-35-37)26(25-21(29)4-3-5-22(25)30)27(39)33-20-10-6-17(7-11-20)28(40)41/h3-14,16,26H,15H2,1-2H3,(H,33,39)(H,40,41)/b13-8+
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 172n/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, Vila, IXa, Xa, Xlla, plasma kallikrein or throm...

US Patent US9108951 (2015)


BindingDB Entry DOI: 10.7270/Q2QC028B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM161088
PNG
(US9108951, 100 | US9394276, 100 | US9725435, 100)
Show SMILES OC(=O)c1ccc(NC(=O)C2N(CCc3ncc(NC(=O)Nc4ccc(Cl)cc4)cc23)C(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C33H25Cl2N9O5/c34-21-4-9-24(10-5-21)39-33(49)40-25-16-26-27(36-17-25)13-14-43(30(26)31(46)38-23-7-1-19(2-8-23)32(47)48)29(45)12-3-20-15-22(35)6-11-28(20)44-18-37-41-42-44/h1-12,15-18,30H,13-14H2,(H,38,46)(H,47,48)(H2,39,40,49)/b12-3+
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 258n/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, Vila, IXa, Xa, Xlla, plasma kallikrein or throm...

US Patent US9108951 (2015)


BindingDB Entry DOI: 10.7270/Q2QC028B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM161064
PNG
(US9108951, 76 | US9725435, 76)
Show SMILES Cc1[nH]nc2CCN(C(C(=O)Nc3ccc(cc3)C(=O)OC(C)(C)C)c12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1
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 566n/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, Vila, IXa, Xa, Xlla, plasma kallikrein or throm...

US Patent US9108951 (2015)


BindingDB Entry DOI: 10.7270/Q2QC028B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM161060
PNG
(US9108951, 42 | US9394276, 42 | US9725435, 42)
Show SMILES COC(=O)NCc1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1 |r|
Show InChI InChI=1S/C29H26ClN7O4/c1-41-29(40)31-17-19-6-10-23(11-7-19)33-28(39)27-24-5-3-2-4-20(24)14-15-36(27)26(38)13-8-21-16-22(30)9-12-25(21)37-18-32-34-35-37/h2-13,16,18,27H,14-15,17H2,1H3,(H,31,40)(H,33,39)/b13-8+/t27-/m0/s1
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 886n/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, Vila, IXa, Xa, Xlla, plasma kallikrein or throm...

US Patent US9108951 (2015)


BindingDB Entry DOI: 10.7270/Q2QC028B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM161051
PNG
(US9108951, 1 | US9394276, 1 | US9725435, 1)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1 |r|
Show InChI InChI=1S/C27H21ClN6O4/c28-21-8-11-23(34-16-29-31-32-34)19(13-21)7-12-25(35)33-15-20-4-2-1-3-18(20)14-24(33)26(36)30-22-9-5-17(6-10-22)27(37)38/h1-13,16,24H,14-15H2,(H,30,36)(H,37,38)/b12-7+/t24-/m0/s1
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 1.74E+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, Vila, IXa, Xa, Xlla, plasma kallikrein or throm...

US Patent US9108951 (2015)


BindingDB Entry DOI: 10.7270/Q2QC028B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM161056
PNG
(US9108951, 17 | US9394276, 17 | US9725435, 17)
Show SMILES COC(=O)Nc1cccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)c1 |r|
Show InChI InChI=1S/C28H24ClN7O4/c1-40-28(39)32-22-7-4-6-21(16-22)31-27(38)26-23-8-3-2-5-18(23)13-14-35(26)25(37)12-9-19-15-20(29)10-11-24(19)36-17-30-33-34-36/h2-12,15-17,26H,13-14H2,1H3,(H,31,38)(H,32,39)/b12-9+/t26-/m0/s1
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 2.80E+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, Vila, IXa, Xa, Xlla, plasma kallikrein or throm...

US Patent US9108951 (2015)


BindingDB Entry DOI: 10.7270/Q2QC028B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM161087
PNG
(US9108951, 32)
Show SMILES COC(=O)c1ccc(NC(=O)C2N(CCc3cccc(F)c23)C(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C28H22ClFN6O4/c1-40-28(39)18-5-9-21(10-6-18)32-27(38)26-25-17(3-2-4-22(25)30)13-14-35(26)24(37)12-7-19-15-20(29)8-11-23(19)36-16-31-33-34-36/h2-12,15-16,26H,13-14H2,1H3,(H,32,38)/b12-7+
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 5.12E+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, Vila, IXa, Xa, Xlla, plasma kallikrein or throm...

US Patent US9108951 (2015)


BindingDB Entry DOI: 10.7270/Q2QC028B
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM161059
PNG
(US9108951, 40 | US9394276, 40 | US9725435, 40)
Show SMILES Clc1ccc(c(\C=C\C(=O)N2CCc3ccccc3[C@H]2C(=O)Nc2ccc(cc2)C2CCCN2)c1)-n1cnnn1 |r|
Show InChI InChI=1S/C30H28ClN7O2/c31-23-10-13-27(38-19-33-35-36-38)22(18-23)9-14-28(39)37-17-15-20-4-1-2-5-25(20)29(37)30(40)34-24-11-7-21(8-12-24)26-6-3-16-32-26/h1-2,4-5,7-14,18-19,26,29,32H,3,6,15-17H2,(H,34,40)/b14-9+/t26?,29-/m0/s1
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 6.73E+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, Vila, IXa, Xa, Xlla, plasma kallikrein or throm...

US Patent US9108951 (2015)


BindingDB Entry DOI: 10.7270/Q2QC028B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%