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Compile Data Set for Download or QSAR

Found 47 hits Enz. Inhib. hit(s) with all data for entry = 50037315   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147818
PNG
((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)
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0.00140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147824
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)
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0.00150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147793
PNG
(CHEMBL323583 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccn(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H18ClF2N9O3/c22-15-4-5-16(32-13-28-29-30-32)14(9-15)10-26-18(34)11-31-8-6-25-19(20(31)35)27-12-21(23,24)17-3-1-2-7-33(17)36/h1-9,13H,10-12H2,(H,25,27)(H,26,34)
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0.0130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147788
PNG
(CHEMBL103874 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C23H22ClN7O4S/c1-16-7-9-20(27-36(34,35)14-17-5-3-2-4-6-17)23(33)30(16)13-22(32)25-12-18-11-19(24)8-10-21(18)31-15-26-28-29-31/h2-11,15,27H,12-14H2,1H3,(H,25,32)
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0.0180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147809
PNG
(CHEMBL103342 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES FC(F)(CNc1nccn(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H18ClF2N9O2/c22-15-4-5-16(33-13-29-30-31-33)14(9-15)10-27-18(34)11-32-8-7-26-19(20(32)35)28-12-21(23,24)17-3-1-2-6-25-17/h1-9,13H,10-12H2,(H,26,28)(H,27,34)
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0.0330n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147812
PNG
(2-{6-Chloro-3-[2,2-difluoro-2-(1-oxy-pyridin-2-yl)...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H18ClF2N9O3/c22-17-10-26-19(27-12-21(23,24)16-7-3-4-8-33(16)36)20(35)31(17)11-18(34)25-9-14-5-1-2-6-15(14)32-13-28-29-30-32/h1-8,10,13H,9,11-12H2,(H,25,34)(H,26,27)
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147801
PNG
(CHEMBL102122 | N-(5-Chloro-2-[1,2,4]triazol-1-yl-b...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccn(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O
Show InChI InChI=1S/C22H19ClF2N8O3/c23-16-4-5-17(32-14-26-13-30-32)15(9-16)10-28-19(34)11-31-8-6-27-20(21(31)35)29-12-22(24,25)18-3-1-2-7-33(18)36/h1-9,13-14H,10-12H2,(H,27,29)(H,28,34)
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0.0850n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147821
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H18ClF2N9O2/c22-17-10-27-19(28-12-21(23,24)16-7-3-4-8-25-16)20(35)32(17)11-18(34)26-9-14-5-1-2-6-15(14)33-13-29-30-31-33/h1-8,10,13H,9,11-12H2,(H,26,34)(H,27,28)
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0.0960n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147822
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ncccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C20H17ClF2N10O2/c21-16-9-27-18(28-11-20(22,23)15-5-1-2-6-25-15)19(35)32(16)10-17(34)26-8-13-14(4-3-7-24-13)33-12-29-30-31-33/h1-7,9,12H,8,10-11H2,(H,26,34)(H,27,28)
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147810
PNG
(CHEMBL100854 | N-(5-Chloro-2-[1,2,4]triazol-1-yl-b...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cncn1
Show InChI InChI=1S/C24H23ClN6O4S/c1-17-7-9-21(29-36(34,35)14-18-5-3-2-4-6-18)24(33)30(17)13-23(32)27-12-19-11-20(25)8-10-22(19)31-16-26-15-28-31/h2-11,15-16,29H,12-14H2,1H3,(H,27,32)
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0.160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147826
PNG
(2-{6-Chloro-3-[2,2-difluoro-2-(1-oxy-pyridin-2-yl)...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cncn2)c1=O
Show InChI InChI=1S/C22H19ClF2N8O3/c23-18-10-28-20(29-12-22(24,25)17-7-3-4-8-33(17)36)21(35)31(18)11-19(34)27-9-15-5-1-2-6-16(15)32-14-26-13-30-32/h1-8,10,13-14H,9,11-12H2,(H,27,34)(H,28,29)
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0.210n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50370389
PNG
(CHEMBL1201843)
Show SMILES Cc1ccc(c(CNC(=O)CN2CC(NC=C2)=NCC(F)(F)c2ccccn2)c1)-n1cncn1 |w:17.18,c:15|
Show InChI InChI=1S/C23H24F2N8O/c1-17-5-6-19(33-16-26-15-31-33)18(10-17)11-29-22(34)13-32-9-8-28-21(12-32)30-14-23(24,25)20-4-2-3-7-27-20/h2-10,15-16H,11-14H2,1H3,(H,28,30)(H,29,34)
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0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147799
PNG
(2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolid...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C23H26ClN7O2/c24-18-8-9-21(31-15-27-28-29-31)17(12-18)14-26-22(32)13-19-7-4-10-30(19)23(33)20(25)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12,15,19-20H,4,7,10-11,13-14,25H2,(H,26,32)/t19-,20+/m0/s1
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0.330n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147816
PNG
(2-[(S)-1-((R)-2-Amino-3-pyridin-2-yl-propionyl)-py...)
Show SMILES N[C@H](Cc1ccccn1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C22H25ClN8O2/c23-16-6-7-20(31-14-27-28-29-31)15(10-16)13-26-21(32)12-18-5-3-9-30(18)22(33)19(24)11-17-4-1-2-8-25-17/h1-2,4,6-8,10,14,18-19H,3,5,9,11-13,24H2,(H,26,32)/t18-,19+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147820
PNG
(CHEMBL102174 | N-(3-Chloro-benzyl)-2-[6-chloro-3-(...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cccc(Cl)c2)c1=O)c1ccccn1
Show InChI InChI=1S/C20H17Cl2F2N5O2/c21-14-5-3-4-13(8-14)9-26-17(30)11-29-16(22)10-27-18(19(29)31)28-12-20(23,24)15-6-1-2-7-25-15/h1-8,10H,9,11-12H2,(H,26,30)(H,27,28)
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0.440n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147790
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cncn2)c1=O)c1ccccn1
Show InChI InChI=1S/C22H19ClF2N8O2/c23-18-10-29-20(30-12-22(24,25)17-7-3-4-8-27-17)21(35)32(18)11-19(34)28-9-15-5-1-2-6-16(15)33-14-26-13-31-33/h1-8,10,13-14H,9,11-12H2,(H,28,34)(H,29,30)
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0.450n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147806
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ncccc2-n2cncn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H18ClF2N9O2/c22-17-9-29-19(30-11-21(23,24)16-5-1-2-6-27-16)20(35)32(17)10-18(34)28-8-14-15(4-3-7-26-14)33-13-25-12-31-33/h1-7,9,12-13H,8,10-11H2,(H,28,34)(H,29,30)
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0.660n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50067797
PNG
(CHEMBL19080 | L-37378 | N-(6-Amino-2-methyl-pyridi...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
Show InChI InChI=1S/C22H26N6O2/c1-15-12-26-21(24-11-10-17-6-4-3-5-7-17)22(30)28(15)14-20(29)25-13-18-8-9-19(23)27-16(18)2/h3-9,12H,10-11,13-14H2,1-2H3,(H2,23,27)(H,24,26)(H,25,29)
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147825
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-c2csnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C22H18ClF2N7O2S/c23-18-10-28-20(29-13-22(24,25)17-7-3-4-8-26-17)21(34)32(18)11-19(33)27-9-14-5-1-2-6-15(14)16-12-35-31-30-16/h1-8,10,12H,9,11,13H2,(H,27,33)(H,28,29)
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0.840n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147819
PNG
(2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolid...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1ccccc1-n1cncn1
Show InChI InChI=1S/C24H28N6O2/c25-21(13-18-7-2-1-3-8-18)24(32)29-12-6-10-20(29)14-23(31)27-15-19-9-4-5-11-22(19)30-17-26-16-28-30/h1-5,7-9,11,16-17,20-21H,6,10,12-15,25H2,(H,27,31)/t20-,21+/m0/s1
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1.06n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147789
PNG
(2-{3-[2,2-Difluoro-2-(1-oxy-pyridin-2-yl)-ethylami...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccn(CC(=O)NCc2ccccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H19F2N9O3/c22-21(23,17-7-3-4-9-32(17)35)13-26-19-20(34)30(10-8-24-19)12-18(33)25-11-15-5-1-2-6-16(15)31-14-27-28-29-31/h1-10,14H,11-13H2,(H,24,26)(H,25,33)
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147797
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES Cn1nnnc1-c1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
Show InChI InChI=1S/C22H20ClF2N9O2/c1-33-20(30-31-32-33)15-7-3-2-6-14(15)10-27-18(35)12-34-17(23)11-28-19(21(34)36)29-13-22(24,25)16-8-4-5-9-26-16/h2-9,11H,10,12-13H2,1H3,(H,27,35)(H,28,29)
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147798
PNG
(2-(6-Methyl-2-oxo-3-phenylmethanesulfonylamino-2H-...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1-n1cnnn1
Show InChI InChI=1S/C23H23N7O4S/c1-17-11-12-20(26-35(33,34)15-18-7-3-2-4-8-18)23(32)29(17)14-22(31)24-13-19-9-5-6-10-21(19)30-16-25-27-28-30/h2-12,16,26H,13-15H2,1H3,(H,24,31)
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147804
PNG
(2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolid...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1cc(Cl)ccc1-n1cncn1
Show InChI InChI=1S/C24H27ClN6O2/c25-19-8-9-22(31-16-27-15-29-31)18(12-19)14-28-23(32)13-20-7-4-10-30(20)24(33)21(26)11-17-5-2-1-3-6-17/h1-3,5-6,8-9,12,15-16,20-21H,4,7,10-11,13-14,26H2,(H,28,32)/t20-,21+/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147817
PNG
(2-[(S)-1-((R)-2-Amino-3-pyridin-2-yl-propionyl)-py...)
Show SMILES N[C@H](Cc1ccccn1)C(=O)N1CCC[C@H]1CC(=O)NCc1ccccc1-n1cncn1
Show InChI InChI=1S/C23H27N7O2/c24-20(12-18-7-3-4-10-26-18)23(32)29-11-5-8-19(29)13-22(31)27-14-17-6-1-2-9-21(17)30-16-25-15-28-30/h1-4,6-7,9-10,15-16,19-20H,5,8,11-14,24H2,(H,27,31)/t19-,20+/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147800
PNG
(2-[3-(2,2-Difluoro-2-pyridin-2-yl-ethylamino)-2-ox...)
Show SMILES FC(F)(CNc1nccn(CC(=O)NCc2ccccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H19F2N9O2/c22-21(23,17-7-3-4-8-24-17)13-27-19-20(34)31(10-9-25-19)12-18(33)26-11-15-5-1-2-6-16(15)32-14-28-29-30-32/h1-10,14H,11-13H2,(H,25,27)(H,26,33)
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2.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147828
PNG
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C27H27Cl2N3O2/c28-21-13-14-22(29)20(16-21)17-31-26(33)23-12-7-15-32(23)27(34)25(30)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25H,7,12,15,17,30H2,(H,31,33)/t23-,25+/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147807
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cnnc2)c1=O)c1ccccn1
Show InChI InChI=1S/C22H19ClF2N8O2/c23-18-10-28-20(29-12-22(24,25)17-7-3-4-8-26-17)21(35)33(18)11-19(34)27-9-15-5-1-2-6-16(15)32-13-30-31-14-32/h1-8,10,13-14H,9,11-12H2,(H,27,34)(H,28,29)
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3.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147805
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-c2c[nH]cn2)c1=O)c1ccccn1
Show InChI InChI=1S/C23H20ClF2N7O2/c24-19-11-30-21(31-13-23(25,26)18-7-3-4-8-28-18)22(35)33(19)12-20(34)29-9-15-5-1-2-6-16(15)17-10-27-14-32-17/h1-8,10-11,14H,9,12-13H2,(H,27,32)(H,29,34)(H,30,31)
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4.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50147793
PNG
(CHEMBL323583 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccn(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H18ClF2N9O3/c22-15-4-5-16(32-13-28-29-30-32)14(9-15)10-26-18(34)11-31-8-6-25-19(20(31)35)27-12-21(23,24)17-3-1-2-7-33(17)36/h1-9,13H,10-12H2,(H,25,27)(H,26,34)
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5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency of compound against human Coagulation factor Xa


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50123494
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES Fc1cccnc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
Show InChI InChI=1S/C19H16ClF3N6O2/c20-15-9-27-17(28-11-19(22,23)14-5-1-2-6-25-14)18(31)29(15)10-16(30)26-8-13-12(21)4-3-7-24-13/h1-7,9H,8,10-11H2,(H,26,30)(H,27,28)
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5.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147792
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-c2cc[nH]n2)c1=O)c1ccccn1
Show InChI InChI=1S/C23H20ClF2N7O2/c24-19-12-29-21(30-14-23(25,26)18-7-3-4-9-27-18)22(35)33(19)13-20(34)28-11-15-5-1-2-6-16(15)17-8-10-31-32-17/h1-10,12H,11,13-14H2,(H,28,34)(H,29,30)(H,31,32)
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5.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147802
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES Cn1nnc(n1)-c1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
Show InChI InChI=1S/C22H20ClF2N9O2/c1-33-31-19(30-32-33)15-7-3-2-6-14(15)10-27-18(35)12-34-17(23)11-28-20(21(34)36)29-13-22(24,25)16-8-4-5-9-26-16/h2-9,11H,10,12-13H2,1H3,(H,27,35)(H,28,29)
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5.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147811
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2ccnc2)c1=O)c1ccccn1
Show InChI InChI=1S/C23H20ClF2N7O2/c24-19-12-30-21(31-14-23(25,26)18-7-3-4-8-28-18)22(35)33(19)13-20(34)29-11-16-5-1-2-6-17(16)32-10-9-27-15-32/h1-10,12,15H,11,13-14H2,(H,29,34)(H,30,31)
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6.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147823
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cccn2)c1=O)c1ccccn1
Show InChI InChI=1S/C23H20ClF2N7O2/c24-19-13-29-21(30-15-23(25,26)18-8-3-4-9-27-18)22(35)32(19)14-20(34)28-12-16-6-1-2-7-17(16)33-11-5-10-31-33/h1-11,13H,12,14-15H2,(H,28,34)(H,29,30)
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6.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50122184
PNG
(CHEMBL296041 | N-(3-Chloro-benzyl)-2-(6-methyl-2-o...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cccc(Cl)c1
Show InChI InChI=1S/C22H22ClN3O4S/c1-16-10-11-20(25-31(29,30)15-17-6-3-2-4-7-17)22(28)26(16)14-21(27)24-13-18-8-5-9-19(23)12-18/h2-12,25H,13-15H2,1H3,(H,24,27)
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7n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147814
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-c2ncc[nH]2)c1=O)c1ccccn1
Show InChI InChI=1S/C23H20ClF2N7O2/c24-18-12-31-21(32-14-23(25,26)17-7-3-4-8-27-17)22(35)33(18)13-19(34)30-11-15-5-1-2-6-16(15)20-28-9-10-29-20/h1-10,12H,11,13-14H2,(H,28,29)(H,30,34)(H,31,32)
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7.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147815
PNG
(2-{3-[2,2-Difluoro-2-(1-oxy-pyridin-2-yl)-ethylami...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccn(CC(=O)NCc2ccccc2-n2cncn2)c1=O
Show InChI InChI=1S/C22H20F2N8O3/c23-22(24,18-7-3-4-9-32(18)35)13-28-20-21(34)30(10-8-26-20)12-19(33)27-11-16-5-1-2-6-17(16)31-15-25-14-29-31/h1-10,14-15H,11-13H2,(H,26,28)(H,27,33)
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7.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147795
PNG
(2-(6-Methyl-2-oxo-3-phenylmethanesulfonylamino-2H-...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1-n1cncn1
Show InChI InChI=1S/C24H24N6O4S/c1-18-11-12-21(28-35(33,34)15-19-7-3-2-4-8-19)24(32)29(18)14-23(31)26-13-20-9-5-6-10-22(20)30-17-25-16-27-30/h2-12,16-17,28H,13-15H2,1H3,(H,26,31)
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7.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50147809
PNG
(CHEMBL103342 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES FC(F)(CNc1nccn(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H18ClF2N9O2/c22-15-4-5-16(33-13-29-30-31-33)14(9-15)10-27-18(34)11-32-8-7-26-19(20(32)35)28-12-21(23,24)17-3-1-2-6-25-17/h1-9,13H,10-12H2,(H,26,28)(H,27,34)
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency of compound against human Coagulation factor Xa


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50147788
PNG
(CHEMBL103874 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C23H22ClN7O4S/c1-16-7-9-20(27-36(34,35)14-17-5-3-2-4-6-17)23(33)30(16)13-22(32)25-12-18-11-19(24)8-10-21(18)31-15-26-28-29-31/h2-11,15,27H,12-14H2,1H3,(H,25,32)
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency of compound against human Coagulation factor Xa


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147803
PNG
(CHEMBL105455 | N-Benzyl-2-[2-chloro-5-(2,2-difluor...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ccccc2)c1=O)c1ccccn1
Show InChI InChI=1S/C20H18ClF2N5O2/c21-16-11-26-18(27-13-20(22,23)15-8-4-5-9-24-15)19(30)28(16)12-17(29)25-10-14-6-2-1-3-7-14/h1-9,11H,10,12-13H2,(H,25,29)(H,26,27)
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12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147813
PNG
(2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolid...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CC(=O)NCc1ccccc1-n1cnnn1
Show InChI InChI=1S/C23H27N7O2/c24-20(13-17-7-2-1-3-8-17)23(32)29-12-6-10-19(29)14-22(31)25-15-18-9-4-5-11-21(18)30-16-26-27-28-30/h1-5,7-9,11,16,19-20H,6,10,12-15,24H2,(H,25,31)/t19-,20+/m0/s1
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14n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147808
PNG
(2-[3-(2,2-Difluoro-2-pyridin-2-yl-ethylamino)-2-ox...)
Show SMILES FC(F)(CNc1nccn(CC(=O)NCc2ccccc2-n2cncn2)c1=O)c1ccccn1
Show InChI InChI=1S/C22H20F2N8O2/c23-22(24,18-7-3-4-8-26-18)13-29-20-21(34)31(10-9-27-20)12-19(33)28-11-16-5-1-2-6-17(16)32-15-25-14-30-32/h1-10,14-15H,11-13H2,(H,27,29)(H,28,33)
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16n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50133531
PNG
((S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1
Show InChI InChI=1S/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
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250n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50147789
PNG
(2-{3-[2,2-Difluoro-2-(1-oxy-pyridin-2-yl)-ethylami...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccn(CC(=O)NCc2ccccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H19F2N9O3/c22-21(23,17-7-3-4-9-32(17)35)13-26-19-20(34)30(10-8-24-19)12-18(33)25-11-15-5-1-2-6-16(15)31-14-27-28-29-31/h1-10,14H,11-13H2,(H,24,26)(H,25,33)
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370n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency of compound against human Coagulation factor Xa


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147791
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-c2nnn[nH]2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H18ClF2N9O2/c22-16-10-27-19(28-12-21(23,24)15-7-3-4-8-25-15)20(35)33(16)11-17(34)26-9-13-5-1-2-6-14(13)18-29-31-32-30-18/h1-8,10H,9,11-12H2,(H,26,34)(H,27,28)(H,29,30,31,32)
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940n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin


J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair