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Compile Data Set for Download or QSAR

Found 147 hits with Last Name = 'isaacs' and Initial = 'rc'   
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))
BDBM50337452
PNG
(2-(4-chloro-2-((2-(6-methyl-2-oxo-3-(2-(pyridin-2-...)
Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1
Show InChI InChI=1S/C26H29ClN6O4/c1-17-13-31-25(29-11-9-20-4-2-3-10-28-20)26(36)33(17)15-23(34)30-14-18-12-19(27)5-8-22(18)37-16-24(35)32-21-6-7-21/h2-5,8,10,12-13,21H,6-7,9,11,14-16H2,1H3,(H,29,31)(H,30,34)(H,32,35)
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0.0150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50122190
PNG
(CHEMBL296737 | N-(5-chloro-2-ethylcarbamoylmethoxy...)
Show SMILES CCNC(=O)COc1ccc(Cl)cc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C26H29ClN4O6S/c1-3-28-25(33)16-37-23-12-10-21(27)13-20(23)14-29-24(32)15-31-18(2)9-11-22(26(31)34)30-38(35,36)17-19-7-5-4-6-8-19/h4-13,30H,3,14-17H2,1-2H3,(H,28,33)(H,29,32)
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0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 2062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126304
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)NCc2cc(Cl)ccc2Cl)c1=O
Show InChI InChI=1S/C20H16Cl3F2N5O3/c21-13-4-5-14(22)12(7-13)8-26-17(31)10-29-16(23)9-27-18(19(29)32)28-11-20(24,25)15-3-1-2-6-30(15)33/h1-7,9H,8,10-11H2,(H,26,31)(H,27,28)
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0.0870n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin


Bioorg Med Chem Lett 13: 1353-7 (2003)


BindingDB Entry DOI: 10.7270/Q2833RC9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50070824
PNG
(CHEMBL47920 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C22H24ClN5O4S/c1-14-3-9-19(27-33(31,32)13-16-4-7-18(23)8-5-16)22(30)28(14)12-21(29)25-11-17-6-10-20(24)26-15(17)2/h3-10,27H,11-13H2,1-2H3,(H2,24,26)(H,25,29)
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0.120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated to inhibit the thrombin enzyme


Bioorg Med Chem Lett 8: 1719-24 (1999)


BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337453
PNG
(2-(4-chloro-2-((2-(6-methyl-2-oxo-3-(2-(pyridin-2-...)
Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CCCNC1
Show InChI InChI=1S/C28H34ClN7O4/c1-19-14-34-27(32-12-9-22-5-2-3-11-31-22)28(39)36(19)17-25(37)33-15-20-13-21(29)7-8-24(20)40-18-26(38)35-23-6-4-10-30-16-23/h2-3,5,7-8,11,13-14,23,30H,4,6,9-10,12,15-18H2,1H3,(H,32,34)(H,33,37)(H,35,38)
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0.125n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126303
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)NCc2cc(Cl)ccc2F)c1=O
Show InChI InChI=1S/C20H16Cl2F3N5O3/c21-13-4-5-14(23)12(7-13)8-26-17(31)10-29-16(22)9-27-18(19(29)32)28-11-20(24,25)15-3-1-2-6-30(15)33/h1-7,9H,8,10-11H2,(H,26,31)(H,27,28)
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0.160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin


Bioorg Med Chem Lett 13: 1353-7 (2003)


BindingDB Entry DOI: 10.7270/Q2833RC9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126309
PNG
(CHEMBL29744 | N-(3-Bromo-benzyl)-2-{6-chloro-3-[2,...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cccc(Br)c2)c1=O
Show InChI InChI=1S/C20H17BrClF2N5O3/c21-14-5-3-4-13(8-14)9-25-17(30)11-28-16(22)10-26-18(19(28)31)27-12-20(23,24)15-6-1-2-7-29(15)32/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)
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0.190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin


Bioorg Med Chem Lett 13: 1353-7 (2003)


BindingDB Entry DOI: 10.7270/Q2833RC9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50372032
PNG
(CHEMBL270649)
Show SMILES CCC(C)(C)NC(=O)Cn1cnc(C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C25H33N5O4S/c1-6-25(4,5)27-23(31)15-29-17-26-19(3)22(29)14-30-18(2)12-13-21(24(30)32)28-35(33,34)16-20-10-8-7-9-11-20/h7-13,17,28H,6,14-16H2,1-5H3,(H,27,31)
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0.190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 2062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126300
PNG
(CHEMBL25845 | N-(3-Chloro-benzyl)-2-{6-chloro-3-[2...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cccc(Cl)c2)c1=O
Show InChI InChI=1S/C20H17Cl2F2N5O3/c21-14-5-3-4-13(8-14)9-25-17(30)11-28-16(22)10-26-18(19(28)31)27-12-20(23,24)15-6-1-2-7-29(15)32/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)
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0.260n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin


Bioorg Med Chem Lett 13: 1353-7 (2003)


BindingDB Entry DOI: 10.7270/Q2833RC9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337479
PNG
(CHEMBL1682781 | N-(5-chloro-2-(1H-tetrazol-1-yl)be...)
Show SMILES CC(C)c1ccncc1-c1cc(C)cc(c1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C24H23ClN6O/c1-15(2)21-6-7-26-13-22(21)17-8-16(3)9-18(10-17)24(32)27-12-19-11-20(25)4-5-23(19)31-14-28-29-30-31/h4-11,13-15H,12H2,1-3H3,(H,27,32)
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0.270n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1536-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337483
PNG
(CHEMBL1682777 | N1-(5-chloro-2-(1H-tetrazol-1-yl)b...)
Show SMILES CC(C)CN(CC(C)C)C(=O)c1cc(C)cc(c1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C25H31ClN6O2/c1-16(2)13-31(14-17(3)4)25(34)20-9-18(5)8-19(10-20)24(33)27-12-21-11-22(26)6-7-23(21)32-15-28-29-30-32/h6-11,15-17H,12-14H2,1-5H3,(H,27,33)
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0.270n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1536-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50372045
PNG
(CHEMBL271649)
Show SMILES Cc1ncn(CC(=O)NC(C)(C)CN)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C24H32N6O4S/c1-17-10-11-20(28-35(33,34)14-19-8-6-5-7-9-19)23(32)30(17)12-21-18(2)26-16-29(21)13-22(31)27-24(3,4)15-25/h5-11,16,28H,12-15,25H2,1-4H3,(H,27,31)
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 2062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50372039
PNG
(CHEMBL402095)
Show SMILES Cc1ncn(CC(=O)NC2CCCNC2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O |w:9.8|
Show InChI InChI=1S/C25H32N6O4S/c1-18-10-11-22(29-36(34,35)16-20-7-4-3-5-8-20)25(33)31(18)14-23-19(2)27-17-30(23)15-24(32)28-21-9-6-12-26-13-21/h3-5,7-8,10-11,17,21,26,29H,6,9,12-16H2,1-2H3,(H,28,32)
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0.310n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 2062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337470
PNG
(2-(2-(5-chloro-4-(2-(5-chloro-2-(2,2,2-trifluoroet...)
Show SMILES [O-][n+]1ccccc1CCNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2OCC(F)(F)F)c1=O
Show InChI InChI=1S/C22H20Cl2F3N5O4/c23-15-4-5-17(36-13-22(25,26)27)14(9-15)10-29-19(33)12-31-18(24)11-30-20(21(31)34)28-7-6-16-3-1-2-8-32(16)35/h1-5,8-9,11H,6-7,10,12-13H2,(H,28,30)(H,29,33)
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0.310n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50372046
PNG
(CHEMBL401682)
Show SMILES Cc1ncn(CC(=O)NC(C)(C)C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C24H31N5O4S/c1-17-11-12-20(27-34(32,33)15-19-9-7-6-8-10-19)23(31)29(17)13-21-18(2)25-16-28(21)14-22(30)26-24(3,4)5/h6-12,16,27H,13-15H2,1-5H3,(H,26,30)
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0.360n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 2062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50372042
PNG
(CHEMBL258286)
Show SMILES Cc1ncn(CC(=O)OC(C)(C)C)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C24H30N4O5S/c1-17-11-12-20(26-34(31,32)15-19-9-7-6-8-10-19)23(30)28(17)13-21-18(2)25-16-27(21)14-22(29)33-24(3,4)5/h6-12,16,26H,13-15H2,1-5H3
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0.480n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 2062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337461
PNG
(CHEMBL1682756 | N-(5-chloro-2-(2,2,2-trifluoroetho...)
Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1OCC(F)(F)F
Show InChI InChI=1S/C23H23ClF3N5O3/c1-15-11-31-21(29-9-7-18-4-2-3-8-28-18)22(34)32(15)13-20(33)30-12-16-10-17(24)5-6-19(16)35-14-23(25,26)27/h2-6,8,10-11H,7,9,12-14H2,1H3,(H,29,31)(H,30,33)
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50067796
PNG
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28)
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated to inhibit the thrombin enzyme


Bioorg Med Chem Lett 8: 1719-24 (1999)


BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50067796
PNG
(CHEMBL11157 | L-374087 | N-((6-amino-2-methylpyrid...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H25N5O4S/c1-15-8-10-19(26-32(30,31)14-17-6-4-3-5-7-17)22(29)27(15)13-21(28)24-12-18-9-11-20(23)25-16(18)2/h3-11,26H,12-14H2,1-2H3,(H2,23,25)(H,24,28)
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 2062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50066333
PNG
((S)-1-((R)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1
Show InChI InChI=1S/C25H35ClN4O4/c26-18-8-11-21(34-15-22(31)29-19-9-10-19)17(13-18)14-28-24(32)20-7-4-12-30(20)25(33)23(27)16-5-2-1-3-6-16/h8,11,13,16,19-20,23H,1-7,9-10,12,14-15,27H2,(H,28,32)(H,29,31)/t20-,23+/m0/s1
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0.610n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50372038
PNG
(CHEMBL409921)
Show SMILES Cc1ncn(CC(=O)NN2CCCCC2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C25H32N6O4S/c1-19-11-12-22(28-36(34,35)17-21-9-5-3-6-10-21)25(33)31(19)15-23-20(2)26-18-29(23)16-24(32)27-30-13-7-4-8-14-30/h3,5-6,9-12,18,28H,4,7-8,13-17H2,1-2H3,(H,27,32)
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0.650n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 2062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50372041
PNG
(CHEMBL258066)
Show SMILES Cc1ncn(CC(=O)NCC(C)(C)N)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C24H32N6O4S/c1-17-10-11-20(28-35(33,34)14-19-8-6-5-7-9-19)23(32)30(17)12-21-18(2)27-16-29(21)13-22(31)26-15-24(3,4)25/h5-11,16,28H,12-15,25H2,1-4H3,(H,26,31)
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0.680n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 2062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337485
PNG
(CHEMBL1682775 | N1-(2-(aminomethyl)-5-chlorobenzyl...)
Show SMILES CC(C)CN(CC(C)C)C(=O)c1cc(C)cc(c1)C(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C25H34ClN3O2/c1-16(2)14-29(15-17(3)4)25(31)21-9-18(5)8-20(10-21)24(30)28-13-22-11-23(26)7-6-19(22)12-27/h6-11,16-17H,12-15,27H2,1-5H3,(H,28,30)
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0.680n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1536-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337487
PNG
(CHEMBL1682773 | methyl 2-(4-chloro-2-(2-(3-(diisob...)
Show SMILES COC(=O)COc1ccc(Cl)cc1CCOc1cc(C)cc(c1)C(=O)N(CC(C)C)CC(C)C
Show InChI InChI=1S/C27H36ClNO5/c1-18(2)15-29(16-19(3)4)27(31)22-11-20(5)12-24(14-22)33-10-9-21-13-23(28)7-8-25(21)34-17-26(30)32-6/h7-8,11-14,18-19H,9-10,15-17H2,1-6H3
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0.730n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1536-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337454
PNG
(CHEMBL1682693 | N-(2,5-dichlorobenzyl)-2-(6-methyl...)
Show SMILES Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C21H21Cl2N5O2/c1-14-11-27-20(25-9-7-17-4-2-3-8-24-17)21(30)28(14)13-19(29)26-12-15-10-16(22)5-6-18(15)23/h2-6,8,10-11H,7,9,12-13H2,1H3,(H,25,27)(H,26,29)
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0.75n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337468
PNG
(2-(2-(5-chloro-4-(2-(2,5-dichlorobenzylamino)-2-ox...)
Show SMILES [O-][n+]1ccccc1CCNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2Cl)c1=O
Show InChI InChI=1S/C20H18Cl3N5O3/c21-14-4-5-16(22)13(9-14)10-25-18(29)12-27-17(23)11-26-19(20(27)30)24-7-6-15-3-1-2-8-28(15)31/h1-5,8-9,11H,6-7,10,12H2,(H,24,26)(H,25,29)
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0.760n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337478
PNG
(3-(3-(5-chloro-2-(1H-tetrazol-1-yl)benzylcarbamoyl...)
Show SMILES CC(C)c1cc[n+]([O-])cc1-c1cc(C)cc(c1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C24H23ClN6O2/c1-15(2)21-6-7-30(33)13-22(21)17-8-16(3)9-18(10-17)24(32)26-12-19-11-20(25)4-5-23(19)31-14-27-28-29-31/h4-11,13-15H,12H2,1-3H3,(H,26,32)
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0.770n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1536-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126295
PNG
(2-{6-Chloro-3-[2,2-difluoro-2-(1-oxy-pyridin-2-yl)...)
Show SMILES Cc1cccc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3cccc[n+]3[O-])c2=O)c1
Show InChI InChI=1S/C21H20ClF2N5O3/c1-14-5-4-6-15(9-14)10-25-18(30)12-28-17(22)11-26-19(20(28)31)27-13-21(23,24)16-7-2-3-8-29(16)32/h2-9,11H,10,12-13H2,1H3,(H,25,30)(H,26,27)
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin


Bioorg Med Chem Lett 13: 1353-7 (2003)


BindingDB Entry DOI: 10.7270/Q2833RC9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50372033
PNG
(CHEMBL270650)
Show SMILES Cc1ncn(CC(=O)NCC(F)(F)F)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H24F3N5O4S/c1-15-8-9-18(28-35(33,34)12-17-6-4-3-5-7-17)21(32)30(15)10-19-16(2)27-14-29(19)11-20(31)26-13-22(23,24)25/h3-9,14,28H,10-13H2,1-2H3,(H,26,31)
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0.830n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 2062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50070823
PNG
(CHEMBL45480 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C24H29N5O4S/c1-3-7-20-11-12-21(28-34(32,33)16-18-8-5-4-6-9-18)24(31)29(20)15-23(30)26-14-19-10-13-22(25)27-17(19)2/h4-6,8-13,28H,3,7,14-16H2,1-2H3,(H2,25,27)(H,26,30)
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0.850n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated to inhibit the thrombin enzyme


Bioorg Med Chem Lett 8: 1719-24 (1999)


BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126294
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)NCc2c(F)cccc2F)c1=O
Show InChI InChI=1S/C20H16ClF4N5O3/c21-16-9-27-18(28-11-20(24,25)15-6-1-2-7-30(15)33)19(32)29(16)10-17(31)26-8-12-13(22)4-3-5-14(12)23/h1-7,9H,8,10-11H2,(H,26,31)(H,27,28)
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0.850n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin


Bioorg Med Chem Lett 13: 1353-7 (2003)


BindingDB Entry DOI: 10.7270/Q2833RC9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50372037
PNG
(CHEMBL270252)
Show SMILES Cc1ncn(CC(=O)NCCN)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H28N6O4S/c1-16-8-9-19(26-33(31,32)14-18-6-4-3-5-7-18)22(30)28(16)12-20-17(2)25-15-27(20)13-21(29)24-11-10-23/h3-9,15,26H,10-14,23H2,1-2H3,(H,24,29)
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0.900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 2062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337488
PNG
(3-(5-chloro-2-(1H-1,2,4-triazol-1-yl)phenethoxy)-N...)
Show SMILES CC(C)CN(CC(C)C)C(=O)c1cc(C)cc(OCCc2cc(Cl)ccc2-n2cncn2)c1
Show InChI InChI=1S/C26H33ClN4O2/c1-18(2)14-30(15-19(3)4)26(32)22-10-20(5)11-24(13-22)33-9-8-21-12-23(27)6-7-25(21)31-17-28-16-29-31/h6-7,10-13,16-19H,8-9,14-15H2,1-5H3
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0.930n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1536-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337474
PNG
(CHEMBL1682786 | N-(5-chloro-2-(1H-tetrazol-1-yl)be...)
Show SMILES Cc1cc(cc(c1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1)N(C1CCCCC1)S(C)(=O)=O
Show InChI InChI=1S/C23H27ClN6O3S/c1-16-10-17(13-21(11-16)30(34(2,32)33)20-6-4-3-5-7-20)23(31)25-14-18-12-19(24)8-9-22(18)29-15-26-27-28-29/h8-13,15,20H,3-7,14H2,1-2H3,(H,25,31)
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0.930n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1536-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50176241
PNG
((S)-1-((R)-2-amino-3,3-diphenylpropanoyl)-N-((E)-3...)
Show SMILES Cc1nc[nH]c1C=CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1 |w:7.8|
Show InChI InChI=1S/C27H31N5O2/c1-19-22(31-18-30-19)14-8-16-29-26(33)23-15-9-17-32(23)27(34)25(28)24(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-14,18,23-25H,9,15-17,28H2,1H3,(H,29,33)(H,30,31)/t23-,25+/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to thrombin


Bioorg Med Chem Lett 16: 338-42 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.083
BindingDB Entry DOI: 10.7270/Q20C4V99
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50372031
PNG
(CHEMBL270861)
Show SMILES Cc1ncn(CC(=O)NCC2CC2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C24H29N5O4S/c1-17-8-11-21(27-34(32,33)15-20-6-4-3-5-7-20)24(31)29(17)13-22-18(2)26-16-28(22)14-23(30)25-12-19-9-10-19/h3-8,11,16,19,27H,9-10,12-15H2,1-2H3,(H,25,30)
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 2062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337458
PNG
(CHEMBL1682697 | N-(5-chloro-2-methylbenzyl)-2-(6-m...)
Show SMILES Cc1ccc(Cl)cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O
Show InChI InChI=1S/C22H24ClN5O2/c1-15-6-7-18(23)11-17(15)13-26-20(29)14-28-16(2)12-27-21(22(28)30)25-10-8-19-5-3-4-9-24-19/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H,25,27)(H,26,29)
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126306
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)NCc2c(F)ccc(F)c2F)c1=O
Show InChI InChI=1S/C20H15ClF5N5O3/c21-15-8-28-18(29-10-20(25,26)14-3-1-2-6-31(14)34)19(33)30(15)9-16(32)27-7-11-12(22)4-5-13(23)17(11)24/h1-6,8H,7,9-10H2,(H,27,32)(H,28,29)
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin


Bioorg Med Chem Lett 13: 1353-7 (2003)


BindingDB Entry DOI: 10.7270/Q2833RC9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337467
PNG
(2-(2-(5-chloro-4-(2-(5-chloro-2-methylbenzylamino)...)
Show SMILES Cc1ccc(Cl)cc1CNC(=O)Cn1c(Cl)cnc(NCCc2cccc[n+]2[O-])c1=O
Show InChI InChI=1S/C21H21Cl2N5O3/c1-14-5-6-16(22)10-15(14)11-25-19(29)13-27-18(23)12-26-20(21(27)30)24-8-7-17-4-2-3-9-28(17)31/h2-6,9-10,12H,7-8,11,13H2,1H3,(H,24,26)(H,25,29)
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337466
PNG
(2-(2-(5-chloro-4-(2-(2-cyano-5-methoxybenzylamino)...)
Show SMILES COc1ccc(C#N)c(CNC(=O)Cn2c(Cl)cnc(NCCc3cccc[n+]3[O-])c2=O)c1
Show InChI InChI=1S/C22H21ClN6O4/c1-33-18-6-5-15(11-24)16(10-18)12-26-20(30)14-28-19(23)13-27-21(22(28)31)25-8-7-17-4-2-3-9-29(17)32/h2-6,9-10,13H,7-8,12,14H2,1H3,(H,25,27)(H,26,30)
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50372030
PNG
(CHEMBL273026)
Show SMILES Cc1ncn(CC(=O)NC2CCCNC2)c1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O |w:9.8|
Show InChI InChI=1S/C27H36N8O3/c1-19-13-31-26(29-12-10-21-7-4-3-5-8-21)27(38)35(19)17-24(36)30-15-23-20(2)32-18-34(23)16-25(37)33-22-9-6-11-28-14-22/h3-5,7-8,13,18,22,28H,6,9-12,14-17H2,1-2H3,(H,29,31)(H,30,36)(H,33,37)
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 18: 2062-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.098
BindingDB Entry DOI: 10.7270/Q2P27005
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126297
PNG
(2-{6-Chloro-3-[2,2-difluoro-2-(1-oxy-pyridin-2-yl)...)
Show SMILES COc1cccc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3cccc[n+]3[O-])c2=O)c1
Show InChI InChI=1S/C21H20ClF2N5O4/c1-33-15-6-4-5-14(9-15)10-25-18(30)12-28-17(22)11-26-19(20(28)31)27-13-21(23,24)16-7-2-3-8-29(16)32/h2-9,11H,10,12-13H2,1H3,(H,25,30)(H,26,27)
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin


Bioorg Med Chem Lett 13: 1353-7 (2003)


BindingDB Entry DOI: 10.7270/Q2833RC9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337472
PNG
(CHEMBL1682788 | N-(5-chloro-2-(1H-tetrazol-1-yl)be...)
Show SMILES Cc1cc(cc(c1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1)N(C1CCCC1)S(C)(=O)=O
Show InChI InChI=1S/C22H25ClN6O3S/c1-15-9-16(12-20(10-15)29(33(2,31)32)19-5-3-4-6-19)22(30)24-13-17-11-18(23)7-8-21(17)28-14-25-26-27-28/h7-12,14,19H,3-6,13H2,1-2H3,(H,24,30)
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1.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1536-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50126313
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)NCc2c(F)cccc2C(F)(F)F)c1=O
Show InChI InChI=1S/C21H16ClF6N5O3/c22-16-9-30-18(31-11-20(24,25)15-6-1-2-7-33(15)36)19(35)32(16)10-17(34)29-8-12-13(21(26,27)28)4-3-5-14(12)23/h1-7,9H,8,10-11H2,(H,29,34)(H,30,31)
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1.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin


Bioorg Med Chem Lett 13: 1353-7 (2003)


BindingDB Entry DOI: 10.7270/Q2833RC9
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337460
PNG
(CHEMBL1682699 | N-(2-cyano-5-methylbenzyl)-2-(6-me...)
Show SMILES Cc1ccc(C#N)c(CNC(=O)Cn2c(C)cnc(NCCc3ccccn3)c2=O)c1
Show InChI InChI=1S/C23H24N6O2/c1-16-6-7-18(12-24)19(11-16)14-27-21(30)15-29-17(2)13-28-22(23(29)31)26-10-8-20-5-3-4-9-25-20/h3-7,9,11,13H,8,10,14-15H2,1-2H3,(H,26,28)(H,27,30)
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1.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337462
PNG
(CHEMBL1682757 | N-(5-methyl-2-(2,2,2-trifluoroetho...)
Show SMILES Cc1ccc(OCC(F)(F)F)c(CNC(=O)Cn2c(C)cnc(NCCc3ccccn3)c2=O)c1
Show InChI InChI=1S/C24H26F3N5O3/c1-16-6-7-20(35-15-24(25,26)27)18(11-16)13-30-21(33)14-32-17(2)12-31-22(23(32)34)29-10-8-19-5-3-4-9-28-19/h3-7,9,11-12H,8,10,13-15H2,1-2H3,(H,29,31)(H,30,33)
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337471
PNG
(2-(6-chloro-2-oxo-3-(2-(pyridin-2-yl)ethylamino)py...)
Show SMILES COc1ccc(C#N)c(CNC(=O)Cn2c(Cl)cnc(NCCc3ccccn3)c2=O)c1
Show InChI InChI=1S/C22H21ClN6O3/c1-32-18-6-5-15(11-24)16(10-18)12-27-20(30)14-29-19(23)13-28-21(22(29)31)26-9-7-17-4-2-3-8-25-17/h2-6,8,10,13H,7,9,12,14H2,1H3,(H,26,28)(H,27,30)
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337459
PNG
(CHEMBL1682698 | N-(2-cyano-5-methoxybenzyl)-2-(6-m...)
Show SMILES COc1ccc(C#N)c(CNC(=O)Cn2c(C)cnc(NCCc3ccccn3)c2=O)c1
Show InChI InChI=1S/C23H24N6O3/c1-16-13-28-22(26-10-8-19-5-3-4-9-25-19)23(31)29(16)15-21(30)27-14-18-11-20(32-2)7-6-17(18)12-24/h3-7,9,11,13H,8,10,14-15H2,1-2H3,(H,26,28)(H,27,30)
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1.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1532-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.108
BindingDB Entry DOI: 10.7270/Q2ZS2WS2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337473
PNG
(3-((2-aminoethyl)(cyclohexyl)amino)-N-(5-chloro-2-...)
Show SMILES Cc1cc(cc(c1)C(=O)NCc1cc(Cl)ccc1-n1cnnn1)N(CCN)C1CCCCC1
Show InChI InChI=1S/C24H30ClN7O/c1-17-11-18(14-22(12-17)31(10-9-26)21-5-3-2-4-6-21)24(33)27-15-19-13-20(25)7-8-23(19)32-16-28-29-30-32/h7-8,11-14,16,21H,2-6,9-10,15,26H2,1H3,(H,27,33)
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1.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1536-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50337486
PNG
(3-(5-chloro-2-(2-oxo-2-(piperidin-3-ylamino)ethoxy...)
Show SMILES CC(C)CN(CC(C)C)C(=O)c1cc(C)cc(OCCc2cc(Cl)ccc2OCC(=O)NC2CCCNC2)c1
Show InChI InChI=1S/C31H44ClN3O4/c1-21(2)18-35(19-22(3)4)31(37)25-13-23(5)14-28(16-25)38-12-10-24-15-26(32)8-9-29(24)39-20-30(36)34-27-7-6-11-33-17-27/h8-9,13-16,21-22,27,33H,6-7,10-12,17-20H2,1-5H3,(H,34,36)
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1.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 21: 1536-40 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.105
BindingDB Entry DOI: 10.7270/Q2V1252F
More data for this
Ligand-Target Pair
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