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Patent code US9394276

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))		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/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...

US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
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/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...

US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
More data for this
Ligand-Target Pair
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/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...

US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
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/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...

US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
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/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...

US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
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/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...

US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
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/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...

US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
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/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...

US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
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/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...

US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
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/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...

US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM237138
PNG
(US9394276, 76)
Show SMILES Cc1c2C(N(CCc2nn1C)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc(cc1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C30H30ClFN8O4/c1-17-25-22(35-38(17)5)14-15-39(24(41)13-10-20-23(40-16-33-36-37-40)12-11-21(31)26(20)32)27(25)28(42)34-19-8-6-18(7-9-19)29(43)44-30(2,3)4/h6-13,16,27H,14-15H2,1-5H3,(H,34,42)/b13-10+
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 566n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...

US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
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/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...

US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
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/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...

US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
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/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...

US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))		BDBM60963
PNG
(US9108951, 32)
Show SMILES COC(=O)c1ccc(NC(=O)C2N(CCc3cccc(C)c23)C(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C29H25ClN6O4/c1-18-4-3-5-19-14-15-35(25(37)13-8-21-16-22(30)9-12-24(21)36-17-31-33-34-36)27(26(18)19)28(38)32-23-10-6-20(7-11-23)29(39)40-2/h3-13,16-17,27H,14-15H2,1-2H3,(H,32,38)/b13-8+
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 5.12E+3n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...

US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
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/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...

US Patent US9394276 (2016)


BindingDB Entry DOI: 10.7270/Q2XG9Q1C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%