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Compile Data Set for Download or QSAR

Found 2164 hits of ic50 for UniProtKB: P03951   
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))
BDBM345099
PNG
(4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1F
Show InChI InChI=1/C25H20ClFN6O4/c26-16-4-8-22(32-13-28-30-31-32)19(10-16)15-3-7-23(33(37)12-15)20(9-14-1-2-14)24(34)29-17-5-6-18(25(35)36)21(27)11-17/h3-8,10-14,20H,1-2,9H2,(H,29,34)(H,35,36)
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n/an/a 0.0700n/an/an/an/an/an/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 US9783530 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM304228
PNG
(2-(1-((4-carboxy-3- fluorophenyl)amino)-3- cyclobu...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CCC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)cc1F
Show InChI InChI=1/C26H21ClF4N2O4/c27-19-8-7-17(24(30)31)22(23(19)29)14-4-9-21(33(37)12-14)18(10-13-2-1-3-13)25(34)32-15-5-6-16(26(35)36)20(28)11-15/h4-9,11-13,18,24H,1-3,10H2,(H,32,34)(H,35,36)
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n/an/a 0.100n/an/an/an/an/an/a



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 US10143681 (2018)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM345082
PNG
(4-{[(2R)-2-{5-[5-chloro-2- (1H-tetrazol-1-yl)pheny...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1/C25H21ClN6O4/c26-18-6-10-22(31-14-27-29-30-31)20(12-18)17-5-9-23(32(36)13-17)21(11-15-1-2-15)24(33)28-19-7-3-16(4-8-19)25(34)35/h3-10,12-15,21H,1-2,11H2,(H,28,33)(H,34,35)/t21-/s2
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n/an/a 0.140n/an/an/an/an/an/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 US9783530 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM304126
PNG
((R)-trans-4-{[2-{5-[3-chloro-6-(difluoromethoxy)-2...)
Show SMILES O[C@H]1CC[C@H](C[C@@H](C(=O)Nc2ccc(cc2)C(O)=O)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2OC(F)F)CC1
Show InChI InChI=1/C28H26ClF3N2O6/c29-21-10-12-23(40-28(31)32)24(25(21)30)17-5-11-22(34(39)14-17)20(13-15-1-8-19(35)9-2-15)26(36)33-18-6-3-16(4-7-18)27(37)38/h3-7,10-12,14-15,19-20,28,35H,1-2,8-9,13H2,(H,33,36)(H,37,38)/t15-,19-,20-/s2
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n/an/a 0.140n/an/an/an/an/an/a



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 US10143681 (2018)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM345057
PNG
(4-{[(2R)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1/C28H21ClN6O4/c29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38/h1-13,15-17,24H,14H2,(H,31,36)(H,37,38)/t24-/s2
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n/an/a 0.160n/an/an/an/an/an/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 US9783530 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM285900
PNG
(7-(5-(5-carboxythiophen-3-yl)-4-chloro-1H-imidazol...)
Show SMILES COC(=O)c1cc(cs1)-c1[nH]c(nc1Cl)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1NC(=O)OC(C)(C)C
Show InChI InChI=1/C28H26Cl2N4O6S/c1-27(2,3)40-26(36)31-19-6-5-17(29)11-18(19)15-9-14-7-8-28(37,22(14)34(38)12-15)25-32-21(23(30)33-25)16-10-20(41-13-16)24(35)39-4/h5-6,9-13,37H,7-8H2,1-4H3,(H,31,36)(H,32,33)
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n/an/a 0.170n/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)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q2CR5WDN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM304171
PNG
(2-((2R)-1-((4- carboxyphenyl)amino)-3-(2- methylcy...)
Show SMILES CC1CC1C[C@@H](C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1C(F)F
Show InChI InChI=1/C26H22ClF3N2O4/c1-13-10-16(13)11-19(25(33)31-17-5-2-14(3-6-17)26(34)35)21-9-4-15(12-32(21)36)22-18(24(29)30)7-8-20(27)23(22)28/h2-9,12-13,16,19,24H,10-11H2,1H3,(H,31,33)(H,34,35)/t13?,16?,19-/s2
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n/an/a 0.190n/an/an/an/an/an/a



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 US10143681 (2018)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM345105
PNG
(4-[(2-{5-[3-chloro-2- fluoro-6-(1H-tetrazol-1- yl)...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1/C25H20ClFN6O4/c26-19-8-10-21(32-13-28-30-31-32)22(23(19)27)16-5-9-20(33(37)12-16)18(11-14-1-2-14)24(34)29-17-6-3-15(4-7-17)25(35)36/h3-10,12-14,18H,1-2,11H2,(H,29,34)(H,35,36)
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n/an/a 0.190n/an/an/an/an/an/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 US9783530 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM285973
PNG
((7S)-7-[5-(4-aminophenyl)-4- chloro-1H-imidazol-2-...)
Show SMILES Nc1ccc(cc1)-c1[nH]c(nc1Cl)[C@]1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1/C24H18Cl2N8O2/c25-16-3-6-19(33-12-28-31-32-33)18(10-16)15-9-14-7-8-24(35,21(14)34(36)11-15)23-29-20(22(26)30-23)13-1-4-17(27)5-2-13/h1-6,9-12,35H,7-8,27H2,(H,29,30)/t24-/s2
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n/an/a 0.207n/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)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q2CR5WDN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM304171
PNG
(2-((2R)-1-((4- carboxyphenyl)amino)-3-(2- methylcy...)
Show SMILES CC1CC1C[C@@H](C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1C(F)F
Show InChI InChI=1/C26H22ClF3N2O4/c1-13-10-16(13)11-19(25(33)31-17-5-2-14(3-6-17)26(34)35)21-9-4-15(12-32(21)36)22-18(24(29)30)7-8-20(27)23(22)28/h2-9,12-13,16,19,24H,10-11H2,1H3,(H,31,33)(H,34,35)/t13?,16?,19-/s2
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n/an/a 0.210n/an/an/an/an/an/a



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 US10143681 (2018)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM345061
PNG
(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1- oxi...)
Show SMILES Clc1ccc(c(c1)-c1ccc([nH+]c1)C(Cc1ccccc1)C(=O)Nc1ccc2cn[nH]c2c1)-n1cnnn1
Show InChI InChI=1/C28H21ClN8O/c29-21-8-11-27(37-17-32-35-36-37)23(13-21)19-7-10-25(30-15-19)24(12-18-4-2-1-3-5-18)28(38)33-22-9-6-20-16-31-34-26(20)14-22/h1-11,13-17,24H,12H2,(H,31,34)(H,33,38)/p+1
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n/an/a 0.240n/an/an/an/an/an/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 US9783530 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM345063
PNG
(4-{[(2R)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(F)cc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1/C28H20ClFN6O4/c29-20-6-12-25(35-16-31-33-34-35)23(14-20)19-5-11-26(36(40)15-19)24(13-17-1-7-21(30)8-2-17)27(37)32-22-9-3-18(4-10-22)28(38)39/h1-12,14-16,24H,13H2,(H,32,37)(H,38,39)/t24-/s2
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n/an/a 0.260n/an/an/an/an/an/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 US9783530 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394136
PNG
(US9975874, Example 9)
Show SMILES OC(=O)c1cccc(c1)-c1cccc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H24ClN5O3/c34-28-13-15-31(38-21-35-36-37-38)30(19-28)27-12-14-32(39(42)20-27)29(16-22-6-2-1-3-7-22)25-10-4-8-23(17-25)24-9-5-11-26(18-24)33(40)41/h1-15,17-21,29H,16H2,(H,40,41)/t29-/m0/s1
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n/an/a 0.267n/an/an/an/an/an/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 US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM285883
PNG
((S)-methyl [4-(2-{3-[5- chloro-2-(1H-tetrazol-1- y...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)[C@]2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)c(F)c1
Show InChI InChI=1/C26H20ClFN8O4/c1-40-25(37)31-17-3-4-18(20(28)10-17)21-11-29-24(32-21)26(38)7-6-14-8-15(12-36(39)23(14)26)19-9-16(27)2-5-22(19)35-13-30-33-34-35/h2-5,8-13,38H,6-7H2,1H3,(H,29,32)(H,31,37)/t26-/s2
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n/an/a 0.280n/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)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q2CR5WDN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM345078
PNG
(2-(1-((4-Carboxyphenyl)amino)-1-oxo-3-phenylpropan...)
Show SMILES COc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1/C29H22ClN3O5/c1-38-27-15-26(33(37)17-25(27)23-14-21(30)10-7-20(23)16-31)24(13-18-5-3-2-4-6-18)28(34)32-22-11-8-19(9-12-22)29(35)36/h2-12,14-15,17,24H,13H2,1H3,(H,32,34)(H,35,36)
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n/an/a 0.290n/an/an/an/an/an/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 US9783530 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM246227
PNG
(US10183932, Example 135 | US9434690, 132 | US94346...)
Show SMILES COc1cn(C(CC2CCC(O)CC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1/C29H28ClN3O6/c1-39-26-16-33(27(35)14-24(26)23-13-20(30)7-4-19(23)15-31)25(12-17-2-10-22(34)11-3-17)28(36)32-21-8-5-18(6-9-21)29(37)38/h4-9,13-14,16-17,22,25,34H,2-3,10-12H2,1H3,(H,32,36)(H,37,38)
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n/an/a 0.300n/an/an/an/a7.425



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


US Patent US9434690 (2016)


BindingDB Entry DOI: 10.7270/Q2K936FF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM246227
PNG
(US10183932, Example 135 | US9434690, 132 | US94346...)
Show SMILES COc1cn(C(CC2CCC(O)CC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1/C29H28ClN3O6/c1-39-26-16-33(27(35)14-24(26)23-13-20(30)7-4-19(23)15-31)25(12-17-2-10-22(34)11-3-17)28(36)32-21-8-5-18(6-9-21)29(37)38/h4-9,13-14,16-17,22,25,34H,2-3,10-12H2,1H3,(H,32,36)(H,37,38)
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n/an/a 0.300n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


US Patent US9822102 (2017)


Article DOI: 10.1021/jm058234m
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM246227
PNG
(US10183932, Example 135 | US9434690, 132 | US94346...)
Show SMILES COc1cn(C(CC2CCC(O)CC2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1/C29H28ClN3O6/c1-39-26-16-33(27(35)14-24(26)23-13-20(30)7-4-19(23)15-31)25(12-17-2-10-22(34)11-3-17)28(36)32-21-8-5-18(6-9-21)29(37)38/h4-9,13-14,16-17,22,25,34H,2-3,10-12H2,1H3,(H,32,36)(H,37,38)
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n/an/a 0.300n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the factor XIa inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of...


US Patent US10183932 (2019)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q23T9K99
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM304207
PNG
(2-(1-((4- carboxyphenyl)amino)-3- (2,3-dimethylcyc...)
Show SMILES CC1C(C)C1CC(C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1OC(F)F
Show InChI InChI=1/C27H24ClF3N2O5/c1-13-14(2)18(13)11-19(25(34)32-17-6-3-15(4-7-17)26(35)36)21-9-5-16(12-33(21)37)23-22(38-27(30)31)10-8-20(28)24(23)29/h3-10,12-14,18-19,27H,11H2,1-2H3,(H,32,34)(H,35,36)
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n/an/a 0.300n/an/an/an/an/an/a



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 US10143681 (2018)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394141
PNG
(US9975874, Example 14)
Show SMILES OC(=O)c1cccc(c1)-c1cc(F)cc(c1)[C@H](Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H23ClFN5O3/c34-27-10-12-31(39-20-36-37-38-39)30(18-27)24-9-11-32(40(43)19-24)29(13-21-5-2-1-3-6-21)26-15-25(16-28(35)17-26)22-7-4-8-23(14-22)33(41)42/h1-12,14-20,29H,13H2,(H,41,42)/t29-/m0/s1
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US Patent
n/an/a 0.301n/an/an/an/an/an/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 US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM304179
PNG
(2-(1-((4-carboxyphenyl)amino)- 3-cyclopropyl-1-oxo...)
Show SMILES COc1cc(C(CC2CC2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1c(F)c(Cl)ccc1OC(F)F
Show InChI InChI=1/C26H22ClF3N2O6/c1-37-21-11-19(32(36)12-17(21)22-20(38-26(29)30)9-8-18(27)23(22)28)16(10-13-2-3-13)24(33)31-15-6-4-14(5-7-15)25(34)35/h4-9,11-13,16,26H,2-3,10H2,1H3,(H,31,33)(H,34,35)
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n/an/a 0.310n/an/an/an/an/an/a



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 US10143681 (2018)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM285860
PNG
(US10081617, Example 9)
Show SMILES COC(=O)Nc1ccc(cc1)-c1nc([nH]c1Cl)[C@@]1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1/C26H20Cl2N8O4/c1-40-25(37)30-18-5-2-14(3-6-18)21-23(28)32-24(31-21)26(38)9-8-15-10-16(12-36(39)22(15)26)19-11-17(27)4-7-20(19)35-13-29-33-34-35/h2-7,10-13,38H,8-9H2,1H3,(H,30,37)(H,31,32)/t26-/s2
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n/an/a 0.320n/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)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q2CR5WDN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM304127
PNG
((S)- or (R)-2-(1-((4- carboxyphenyl)amino)-3- ((1r...)
Show SMILES O[C@H]1CC[C@H](CC(C(=O)Nc2ccc(cc2)C(O)=O)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)CC1
Show InChI InChI=1/C28H26ClF3N2O5/c29-22-11-10-20(26(31)32)24(25(22)30)17-5-12-23(34(39)14-17)21(13-15-1-8-19(35)9-2-15)27(36)33-18-6-3-16(4-7-18)28(37)38/h3-7,10-12,14-15,19,21,26,35H,1-2,8-9,13H2,(H,33,36)(H,37,38)/t15-,19-,21?
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n/an/a 0.330n/an/an/an/an/an/a



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 US10143681 (2018)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM285898
PNG
(7-(5-(5-carboxythiophen-2-yl)-4-chloro-1H-imidazol...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc(Cl)cc1C1=CC2=C([N]([O-])=C1)C(O)(CC2)c1nc(Cl)c([nH]1)-c1ccc(s1)C(=O)OC(C)(C)C
Show InChI InChI=1/C31H32Cl2N4O6S/c1-29(2,3)42-26(38)22-10-9-21(44-22)23-25(33)36-27(35-23)31(40)12-11-16-13-17(15-37(41)24(16)31)19-14-18(32)7-8-20(19)34-28(39)43-30(4,5)6/h7-10,13-15,40H,11-12H2,1-6H3,(H2-,34,35,36,38,39,41)/q-1
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n/an/a 0.330n/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)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q2CR5WDN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM285953
PNG
(4-(2-{3-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-7- ...)
Show SMILES OC(=O)c1scc(c1F)-c1[nH]c(nc1F)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1/C23H14ClF2N7O4S/c24-12-1-2-15(32-9-27-30-31-32)13(6-12)11-5-10-3-4-23(36,19(10)33(37)7-11)22-28-17(20(26)29-22)14-8-38-18(16(14)25)21(34)35/h1-2,5-9,36H,3-4H2,(H,28,29)(H,34,35)
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n/an/a 0.340n/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)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q2CR5WDN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM285959
PNG
(US10081617, Example 106 | US10081617, Example 107 ...)
Show SMILES COC(=O)Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2c(F)c(Cl)ccc2-n2cnnn2)c(Cl)c1
Show InChI InChI=1/C26H19Cl2FN8O4/c1-41-25(38)32-15-2-3-16(18(28)9-15)19-10-30-24(33-19)26(39)7-6-13-8-14(11-37(40)23(13)26)21-20(36-12-31-34-35-36)5-4-17(27)22(21)29/h2-5,8-12,39H,6-7H2,1H3,(H,30,33)(H,32,38)
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n/an/a 0.340n/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)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q2CR5WDN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394140
PNG
(US9975874, Example 13)
Show SMILES OC(=O)c1cccc(c1)-c1cc(F)cc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H23ClFN5O3/c34-27-10-12-31(39-20-36-37-38-39)30(18-27)24-9-11-32(40(43)19-24)29(13-21-5-2-1-3-6-21)26-15-25(16-28(35)17-26)22-7-4-8-23(14-22)33(41)42/h1-12,14-20,29H,13H2,(H,41,42)
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n/an/a 0.343n/an/an/an/an/an/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 US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM304095
PNG
((R)-2-(1-((4-Carboxyphenyl)amino)-3-cyclobutyl-1-o...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CCC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)cc1
Show InChI InChI=1/C26H22ClF3N2O4/c27-20-10-9-18(24(29)30)22(23(20)28)16-6-11-21(32(36)13-16)19(12-14-2-1-3-14)25(33)31-17-7-4-15(5-8-17)26(34)35/h4-11,13-14,19,24H,1-3,12H2,(H,31,33)(H,34,35)/t19-/s2
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n/an/a 0.360n/an/an/an/an/an/a



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 US10143681 (2018)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM285853
PNG
(Methyl [4-(2-{3-[5-chloro-2-(1H-tetrazol-1-yl)phen...)
Show SMILES C[Si](C)(C)CCOCCl.OC(=O)C1CCc2cc(Br)cnc12.COC(=O)Nc1ccc(cc1)C(=O)CCl.CC1(C)OB(OC1(C)C)c1cc(Cl)ccc1N.COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1CCc2cc(Br)cnc12.COC(=O)Nc1ccc(cc1)C(=O)COC(=O)C1CCc2cc(Br)cnc12.COC(=O)Nc1ccc(cc1)-c1cnc(C2CCc3cc(Br)cnc23)n1COCC[Si](C)(C)C.COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1CCc2cc(cnc12)-c1cc(Cl)ccc1-n1cnnn1.COC(=O)Nc1ccc(cc1)-c1cnc(C2CCc3cc(cnc23)-c2cc(Cl)ccc2N)n1COCC[Si](C)(C)C.COC(=O)Nc1ccc(cc1)-c1cnc(C2CCc3cc(cnc23)-c2cc(Cl)ccc2-n2cnnn2)n1COCC[Si](C)(C)C.COC(=O)Nc1ccc(cc1)-c1cnc(C2CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)n1COCC[Si](C)(C)C
Show InChI InChI=1/C32H35ClN8O4Si.C32H35ClN8O3Si.C31H36ClN5O3Si.C26H21ClN8O2.C25H31BrN4O3Si.C19H17BrN4O2.C19H17BrN2O5.C12H17BClNO2.C10H10ClNO3.C9H8BrNO2.C6H15ClOSi/c1-44-32(42)36-25-9-5-21(6-10-25)29-17-34-31(39(29)20-45-13-14-46(2,3)4)26-11-7-22-15-23(18-41(43)30(22)26)27-16-24(33)8-12-28(27)40-19-35-37-38-40;1-43-32(42)37-25-9-5-21(6-10-25)29-18-35-31(40(29)20-44-13-14-45(2,3)4)26-11-7-22-15-23(17-34-30(22)26)27-16-24(33)8-12-28(27)41-19-36-38-39-41;1-39-31(38)36-24-9-5-20(6-10-24)28-18-35-30(37(28)19-40-13-14-41(2,3)4)25-11-7-21-15-22(17-34-29(21)25)26-16-23(32)8-12-27(26)33;1-37-26(36)31-19-6-2-15(3-7-19)22-13-29-25(32-22)20-8-4-16-10-17(12-28-24(16)20)21-11-18(27)5-9-23(21)35-14-30-33-34-35;1-32-25(31)29-20-8-5-17(6-9-20)22-15-28-24(30(22)16-33-11-12-34(2,3)4)21-10-7-18-13-19(26)14-27-23(18)21;1-26-19(25)23-14-5-2-11(3-6-14)16-10-22-18(24-16)15-7-4-12-8-13(20)9-21-17(12)15;1-26-19(25)22-14-5-2-11(3-6-14)16(23)10-27-18(24)15-7-4-12-8-13(20)9-21-17(12)15;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15;1-15-10(14)12-8-4-2-7(3-5-8)9(13)6-11;10-6-3-5-1-2-7(9(12)13)8(5)11-4-6;1-9(2,3)5-4-8-6-7/h5-6,8-10,12,15-19,26H,7,11,13-14,20H2,1-4H3,(H,36,42);5-6,8-10,12,15-19,26H,7,11,13-14,20H2,1-4H3,(H,37,42);5-6,8-10,12,15-18,25H,7,11,13-14,19,33H2,1-4H3,(H,36,38);2-3,5-7,9-14,20H,4,8H2,1H3,(H,29,32)(H,31,36);5-6,8-9,13-15,21H,7,10-12,16H2,1-4H3,(H,29,31);2-3,5-6,8-10,15H,4,7H2,1H3,(H,22,24)(H,23,25);2-3,5-6,8-9,15H,4,7,10H2,1H3,(H,22,25);5-7H,15H2,1-4H3;2-5H,6H2,1H3,(H,12,14);3-4,7H,1-2H2,(H,12,13);4-6H2,1-3H3
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n/an/a 0.380n/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)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q2CR5WDN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM304153
PNG
(2-((R)-1-((4- carboxyphenyl)amino)-3- ((1S,2R)-2- ...)
Show SMILES C[C@@H]1C[C@H]1C[C@@H](C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1OC(F)F
Show InChI InChI=1/C26H22ClF3N2O5/c1-13-10-16(13)11-18(24(33)31-17-5-2-14(3-6-17)25(34)35)20-8-4-15(12-32(20)36)22-21(37-26(29)30)9-7-19(27)23(22)28/h2-9,12-13,16,18,26H,10-11H2,1H3,(H,31,33)(H,34,35)/t13-,16+,18-/s2
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n/an/a 0.380n/an/an/an/an/an/a



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 US10143681 (2018)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM304152
PNG
(2-((R)-1-((4- carboxyphenyl)amino)-3- ((1R,2S)-2- ...)
Show SMILES C[C@H]1C[C@@H]1C[C@@H](C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1OC(F)F
Show InChI InChI=1/C26H22ClF3N2O5/c1-13-10-16(13)11-18(24(33)31-17-5-2-14(3-6-17)25(34)35)20-8-4-15(12-32(20)36)22-21(37-26(29)30)9-7-19(27)23(22)28/h2-9,12-13,16,18,26H,10-11H2,1H3,(H,31,33)(H,34,35)/t13-,16+,18+/s2
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n/an/a 0.380n/an/an/an/an/an/a



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 US10143681 (2018)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM285890
PNG
(2-methoxyethyl [4-(2-{3- [5-chloro-2-(1H-tetrazol-...)
Show SMILES COCCOC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1/C28H25ClN8O5/c1-41-10-11-42-27(38)32-21-5-2-17(3-6-21)23-14-30-26(33-23)28(39)9-8-18-12-19(15-37(40)25(18)28)22-13-20(29)4-7-24(22)36-16-31-34-35-36/h2-7,12-16,39H,8-11H2,1H3,(H,30,33)(H,32,38)
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n/an/a 0.380n/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)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q2CR5WDN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM304195
PNG
(2-(1-((4- carboxyphenyl)amino)-1- oxo-3-(2- (trifl...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2C(F)(F)F)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)cc1
Show InChI InChI=1/C26H19ClF6N2O4/c27-19-7-6-16(23(29)30)21(22(19)28)13-3-8-20(35(39)11-13)17(9-14-10-18(14)26(31,32)33)24(36)34-15-4-1-12(2-5-15)25(37)38/h1-8,11,14,17-18,23H,9-10H2,(H,34,36)(H,37,38)
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n/an/a 0.400n/an/an/an/an/an/a



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 US10143681 (2018)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM304220
PNG
(2-(1-((4- carboxyphenyl)amino)-3- (2,2-dimethylcyc...)
Show SMILES CC1(C)CC1CC(C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1OC(F)F
Show InChI InChI=1/C27H24ClF3N2O5/c1-27(2)12-16(27)11-18(24(34)32-17-6-3-14(4-7-17)25(35)36)20-9-5-15(13-33(20)37)22-21(38-26(30)31)10-8-19(28)23(22)29/h3-10,13,16,18,26H,11-12H2,1-2H3,(H,32,34)(H,35,36)
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n/an/a 0.400n/an/an/an/an/an/a



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 US10143681 (2018)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM304203
PNG
(2-(1-((4- carboxyphenyl)amino)-3-(2- (fluoromethyl...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2CF)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)cc1
Show InChI InChI=1/C26H21ClF4N2O4/c27-20-7-6-18(24(30)31)22(23(20)29)14-3-8-21(33(37)12-14)19(10-15-9-16(15)11-28)25(34)32-17-4-1-13(2-5-17)26(35)36/h1-8,12,15-16,19,24H,9-11H2,(H,32,34)(H,35,36)
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n/an/a 0.400n/an/an/an/an/an/a



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 US10143681 (2018)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM304203
PNG
(2-(1-((4- carboxyphenyl)amino)-3-(2- (fluoromethyl...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2CF)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)cc1
Show InChI InChI=1/C26H21ClF4N2O4/c27-20-7-6-18(24(30)31)22(23(20)29)14-3-8-21(33(37)12-14)19(10-15-9-16(15)11-28)25(34)32-17-4-1-13(2-5-17)26(35)36/h1-8,12,15-16,19,24H,9-11H2,(H,32,34)(H,35,36)
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n/an/a 0.400n/an/an/an/an/an/a



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 US10143681 (2018)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM285902
PNG
(7-(4-(5-carboxy-4-fluorothiophene-3-yl)-1H-imidazo...)
Show SMILES COC(=O)c1scc(C(=O)COC(=O)C2(O)CCC3=C2[N]([O-])=CC(=C3)c2cc(Cl)ccc2NC(=O)OC(C)(C)C)c1F
Show InChI InChI=1/C28H26ClFN2O9S/c1-27(2,3)41-26(36)31-19-6-5-16(29)10-17(19)15-9-14-7-8-28(37,23(14)32(38)11-15)25(35)40-12-20(33)18-13-42-22(21(18)30)24(34)39-4/h5-6,9-11,13,37H,7-8,12H2,1-4H3,(H-,31,36,38)/q-1
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n/an/a 0.440n/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)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q2CR5WDN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM304109
PNG
((S)- or (R)-4-[(2-{5-[3-chloro-6- (difluoromethoxy...)
Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2OC(F)F)cc1
Show InChI InChI=1/C27H24ClF3N2O5/c28-20-10-12-22(38-27(30)31)23(24(20)29)17-7-11-21(33(37)14-17)19(13-15-3-1-2-4-15)25(34)32-18-8-5-16(6-9-18)26(35)36/h5-12,14-15,19,27H,1-4,13H2,(H,32,34)(H,35,36)
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n/an/a 0.450n/an/an/an/an/an/a



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 US10143681 (2018)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM304136
PNG
(2-(1-((4- carboxyphenyl)amino)-3- ((1r,4r)-4-hydro...)
Show SMILES C[C@]1(O)CC[C@H](CC(C(=O)Nc2ccc(cc2)C(O)=O)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2OC(F)F)CC1
Show InChI InChI=1/C29H28ClF3N2O6/c1-29(39)12-10-16(11-13-29)14-20(26(36)34-19-5-2-17(3-6-19)27(37)38)22-8-4-18(15-35(22)40)24-23(41-28(32)33)9-7-21(30)25(24)31/h2-9,15-16,20,28,39H,10-14H2,1H3,(H,34,36)(H,37,38)/t16-,20?,29-
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n/an/a 0.450n/an/an/an/an/an/a



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 US10143681 (2018)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM394134
PNG
(US9975874, Example 7)
Show SMILES OC(=O)c1cccc(c1)-c1cccc(c1)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C33H24ClN5O3/c34-28-13-15-31(38-21-35-36-37-38)30(19-28)27-12-14-32(39(42)20-27)29(16-22-6-2-1-3-7-22)25-10-4-8-23(17-25)24-9-5-11-26(18-24)33(40)41/h1-15,17-21,29H,16H2,(H,40,41)
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n/an/a 0.459n/an/an/an/an/an/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 US9975874 (2018)

More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM345103
PNG
(4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...)
Show SMILES Cc1cc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)ccc1C(O)=O
Show InChI InChI=1/C26H23ClN6O4/c1-15-10-19(6-7-20(15)26(35)36)29-25(34)22(11-16-2-3-16)24-8-4-17(13-33(24)37)21-12-18(27)5-9-23(21)32-14-28-30-31-32/h4-10,12-14,16,22H,2-3,11H2,1H3,(H,29,34)(H,35,36)
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n/an/a 0.460n/an/an/an/an/an/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 US9783530 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM304179
PNG
(2-(1-((4-carboxyphenyl)amino)- 3-cyclopropyl-1-oxo...)
Show SMILES COc1cc(C(CC2CC2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1c(F)c(Cl)ccc1OC(F)F
Show InChI InChI=1/C26H22ClF3N2O6/c1-37-21-11-19(32(36)12-17(21)22-20(38-26(29)30)9-8-18(27)23(22)28)16(10-13-2-3-13)24(33)31-15-6-4-14(5-7-15)25(34)35/h4-9,11-13,16,26H,2-3,10H2,1H3,(H,31,33)(H,34,35)
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n/an/a 0.470n/an/an/an/an/an/a



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 US10143681 (2018)


Article DOI: 10.1021/jm040063i
BindingDB Entry DOI: 10.7270/Q2348NG3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM285894
PNG
(7-[5-(6-amino-2- chloropyridin-3-yl)-1H- imidazol-...)
Show SMILES Nc1ccc(-c2cnc([nH]2)C2(O)CCc3cc(c[n+]([O-])c23)-c2cc(Cl)ccc2-n2cnnn2)c(Cl)n1
Show InChI InChI=1/C23H17Cl2N9O2/c24-14-1-3-18(33-11-28-31-32-33)16(8-14)13-7-12-5-6-23(35,20(12)34(36)10-13)22-27-9-17(29-22)15-2-4-19(26)30-21(15)25/h1-4,7-11,35H,5-6H2,(H2,26,30)(H,27,29)
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n/an/a 0.490n/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)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q2CR5WDN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM341292
PNG
(6-({2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-oxop...)
Show SMILES COc1cn(C(C[C@@H]2CCCCO2)C(=O)Nc2ccc3nc(cn3c2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1/C29H26ClN5O6/c1-40-25-16-35(27(36)12-22(25)21-10-18(30)6-5-17(21)13-31)24(11-20-4-2-3-9-41-20)28(37)32-19-7-8-26-33-23(29(38)39)15-34(26)14-19/h5-8,10,12,14-16,20,24H,2-4,9,11H2,1H3,(H,32,37)(H,38,39)/t20-,24?/s2
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n/an/a 0.5n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


US Patent US9765070 (2017)


Article DOI: 10.1021/bi060173m
BindingDB Entry DOI: 10.7270/Q25D8TZT
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM246196
PNG
(US10183932, Example 105 | US9434690, 101 | US94346...)
Show SMILES COc1cn(C(CC2CCCCO2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1/C28H26ClN3O6/c1-37-25-16-32(26(33)14-23(25)22-12-19(29)8-5-18(22)15-30)24(13-21-4-2-3-11-38-21)27(34)31-20-9-6-17(7-10-20)28(35)36/h5-10,12,14,16,21,24H,2-4,11,13H2,1H3,(H,31,34)(H,35,36)
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n/an/a 0.5n/an/an/an/an/an/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine the factor XIa inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of...


US Patent US10183932 (2019)


Article DOI: 10.1016/j.bmcl.2007.11.102
BindingDB Entry DOI: 10.7270/Q23T9K99
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM246196
PNG
(US10183932, Example 105 | US9434690, 101 | US94346...)
Show SMILES COc1cn(C(CC2CCCCO2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1/C28H26ClN3O6/c1-37-25-16-32(26(33)14-23(25)22-12-19(29)8-5-18(22)15-30)24(13-21-4-2-3-11-38-21)27(34)31-20-9-6-17(7-10-20)28(35)36/h5-10,12,14,16,21,24H,2-4,11,13H2,1H3,(H,31,34)(H,35,36)
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n/an/a 0.5n/an/an/an/a7.425



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


US Patent US9434690 (2016)


BindingDB Entry DOI: 10.7270/Q2K936FF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM246196
PNG
(US10183932, Example 105 | US9434690, 101 | US94346...)
Show SMILES COc1cn(C(CC2CCCCO2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)cc1-c1cc(Cl)ccc1C#N
Show InChI InChI=1/C28H26ClN3O6/c1-37-25-16-32(26(33)14-23(25)22-12-19(29)8-5-18(22)15-30)24(13-21-4-2-3-11-38-21)27(34)31-20-9-6-17(7-10-20)28(35)36/h5-10,12,14,16,21,24H,2-4,11,13H2,1H3,(H,31,34)(H,35,36)
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Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final con...


US Patent US9822102 (2017)


Article DOI: 10.1021/jm058234m
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM345076
PNG
(4-{[(2R)-2-{5-[5-chloro- 2-(1,3-oxazol-5- yl)pheny...)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-c2cnco2)cc1
Show InChI InChI=1/C30H22ClN3O5/c31-22-9-12-24(28-16-32-18-39-28)25(15-22)21-8-13-27(34(38)17-21)26(14-19-4-2-1-3-5-19)29(35)33-23-10-6-20(7-11-23)30(36)37/h1-13,15-18,26H,14H2,(H,33,35)(H,36,37)/t26-/s2
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n/an/a 0.520n/an/an/an/an/an/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 US9783530 (2017)


Article DOI: 10.1016/j.bmcl.2006.01.028
BindingDB Entry DOI: 10.7270/Q2N87CXK
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM285873
PNG
((S)-3-(5-chloro-2-(1H-tetrazol-1-yl)phenyl)-7-hydr...)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@]1(O)CCc2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1/C26H21ClN8O4/c1-39-25(36)30-19-5-2-15(3-6-19)21-12-28-24(31-21)26(37)9-8-16-10-17(13-35(38)23(16)26)20-11-18(27)4-7-22(20)34-14-29-32-33-34/h2-7,10-14,37H,8-9H2,1H3,(H,28,31)(H,30,36)/t26-/s2
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n/an/a 0.520n/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)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q2CR5WDN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM285870
PNG
(US10081617, Example 18)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)[C@@]1(O)C[C@@H](O)c2cc(c[n+]([O-])c12)-c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1/C26H21ClN8O5/c1-40-25(37)30-17-5-2-14(3-6-17)20-11-28-24(31-20)26(38)10-22(36)19-8-15(12-35(39)23(19)26)18-9-16(27)4-7-21(18)34-13-29-32-33-34/h2-9,11-13,22,36,38H,10H2,1H3,(H,28,31)(H,30,37)/t22-,26-/s2
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PC cid
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US Patent
n/an/a 0.520n/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)


Article DOI: 10.1021/jm0205696
BindingDB Entry DOI: 10.7270/Q2CR5WDN
More data for this
Ligand-Target Pair
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