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Compile Data Set for Download or QSAR

Found 1127 hits with Last Name = 'kuo' and Initial = 'lc'   
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))
BDBM50056769
PNG
((S)-1-(3,3-Diphenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(NS(=O)(=O)Cc2ccccc2)C(c2ccccc2)c2ccccc2)CC1 |wU:9.8,(16.05,-4.09,;16.82,-5.42,;16.81,-7.08,;17.34,-8.54,;16.12,-9.36,;16.57,-10.83,;15.52,-11.95,;14.02,-11.6,;12.97,-12.72,;13.56,-10.13,;14.5,-8.9,;13.63,-7.64,;12.11,-8.1,;12.12,-9.64,;10.86,-10.51,;10.97,-12.05,;9.46,-9.85,;8.2,-10.74,;6.87,-11.5,;6.09,-10.16,;7.64,-12.86,;5.51,-12.28,;4.18,-11.51,;4.18,-9.97,;2.85,-9.2,;1.52,-9.97,;1.52,-11.53,;2.85,-12.28,;9.33,-8.33,;7.93,-7.68,;7.8,-6.14,;6.4,-5.49,;5.14,-6.38,;5.28,-7.92,;6.68,-8.56,;10.59,-7.44,;9.81,-6.11,;10.59,-4.77,;12.13,-4.77,;12.89,-6.11,;12.13,-7.44,;16.29,-7.89,;15.73,-6.52,)|
Show InChI InChI=1S/C34H42N4O4S/c35-29-20-18-25(19-21-29)23-36-33(39)30-17-10-22-38(30)34(40)32(37-43(41,42)24-26-11-4-1-5-12-26)31(27-13-6-2-7-14-27)28-15-8-3-9-16-28/h1-9,11-16,25,29-32,37H,10,17-24,35H2,(H,36,39)/t25?,29?,30-,32?/m0/s1
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0.00250n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin


J Med Chem 40: 830-2 (1997)


Article DOI: 10.1021/jm960762y
BindingDB Entry DOI: 10.7270/Q25H7GXW
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50133524
PNG
(CHEMBL419773 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O
Show InChI InChI=1S/C21H20Cl2F2N6O3/c22-15-5-4-13(8-26)14(7-15)9-27-18(32)11-30-17(23)10-28-19(20(30)33)29-12-21(24,25)16-3-1-2-6-31(16)34/h1-7,10H,8-9,11-12,26H2,(H,27,32)(H,28,29)
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0.00340n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against thrombin (Factor IIa)


Bioorg Med Chem Lett 13: 3477-82 (2003)


BindingDB Entry DOI: 10.7270/Q29P3119
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))
BDBM50131480
PNG
((S)-20-Benzyl-8,25-dichloro-18-methyl-12-oxa-1,4,1...)
Show SMILES CN1CCCCCOc2ccc(Cl)cc2CNC(=O)Cn2c(Cl)cnc(N[C@@H](Cc3ccccc3)C1)c2=O
Show InChI InChI=1S/C28H33Cl2N5O3/c1-34-12-6-3-7-13-38-24-11-10-22(29)15-21(24)16-31-26(36)19-35-25(30)17-32-27(28(35)37)33-23(18-34)14-20-8-4-2-5-9-20/h2,4-5,8-11,15,17,23H,3,6-7,12-14,16,18-19H2,1H3,(H,31,36)(H,32,33)/t23-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


BindingDB Entry DOI: 10.7270/Q2GF0V2P
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))
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 in human plasma


Bioorg Med Chem Lett 13: 161-4 (2002)


BindingDB Entry DOI: 10.7270/Q2348JQ0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172842
PNG
(CHEMBL198820 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES Cc1cc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc2c(NCC(F)(F)c2ccccn2)n1
Show InChI InChI=1S/C23H18ClF2N7O/c1-14-8-18-21(22(31-14)29-11-23(25,26)19-4-2-3-7-28-19)32-20(34-18)10-15-9-16(24)5-6-17(15)33-13-27-12-30-33/h2-9,12-13H,10-11H2,1H3,(H,29,31)
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0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172826
PNG
(CHEMBL426101 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES Clc1ccc(c(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1)-n1cncn1
Show InChI InChI=1S/C22H24ClN7O/c23-16-4-5-18(30-14-24-13-28-30)15(11-16)12-20-29-21-19(31-20)7-10-27-22(21)26-9-6-17-3-1-2-8-25-17/h4-5,7,10-11,13-14,17,25H,1-3,6,8-9,12H2,(H,26,27)
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0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
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))
BDBM50133529
PNG
(CHEMBL420682 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C23H25ClN4O4S/c1-16-7-10-21(27-33(31,32)15-17-5-3-2-4-6-17)23(30)28(16)14-22(29)26-13-19-11-20(24)9-8-18(19)12-25/h2-11,27H,12-15,25H2,1H3,(H,26,29)
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0.0460n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against thrombin (Factor IIa)


Bioorg Med Chem Lett 13: 3477-82 (2003)


BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50131464
PNG
((S)-20-Benzyl-8,25-dichloro-12,15-dioxa-1,4,18,21,...)
Show SMILES Clc1ccc2OCCOCCNC[C@H](Cc3ccccc3)Nc3ncc(Cl)n(CC(=O)NCc2c1)c3=O
Show InChI InChI=1S/C26H29Cl2N5O4/c27-20-6-7-22-19(13-20)14-30-24(34)17-33-23(28)16-31-25(26(33)35)32-21(12-18-4-2-1-3-5-18)15-29-8-9-36-10-11-37-22/h1-7,13,16,21,29H,8-12,14-15,17H2,(H,30,34)(H,31,32)/t21-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50133521
PNG
(CHEMBL116202 | N-[2-(2-Amino-ethyl)-5-chloro-benzy...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CCN
Show InChI InChI=1S/C24H27ClN4O4S/c1-17-7-10-22(28-34(32,33)16-18-5-3-2-4-6-18)24(31)29(17)15-23(30)27-14-20-13-21(25)9-8-19(20)11-12-26/h2-10,13,28H,11-12,14-16,26H2,1H3,(H,27,30)
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against thrombin (Factor IIa)


Bioorg Med Chem Lett 13: 3477-82 (2003)


BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50131460
PNG
((S)-20-Benzyl-8,25-dichloro-12-oxa-1,4,18,21,23-pe...)
Show SMILES Clc1ccc2OCCCCCNC[C@H](Cc3ccccc3)Nc3ncc(Cl)n(CC(=O)NCc2c1)c3=O
Show InChI InChI=1S/C27H31Cl2N5O3/c28-21-9-10-23-20(14-21)15-31-25(35)18-34-24(29)17-32-26(27(34)36)33-22(13-19-7-3-1-4-8-19)16-30-11-5-2-6-12-37-23/h1,3-4,7-10,14,17,22,30H,2,5-6,11-13,15-16,18H2,(H,31,35)(H,32,33)/t22-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


BindingDB Entry DOI: 10.7270/Q2GF0V2P
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))
BDBM50172829
PNG
(CHEMBL198735 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)C1CCCCN1
Show InChI InChI=1S/C22H22ClF2N7O/c23-15-4-5-16(32-13-26-12-30-32)14(9-15)10-19-31-20-17(33-19)6-8-28-21(20)29-11-22(24,25)18-3-1-2-7-27-18/h4-6,8-9,12-13,18,27H,1-3,7,10-11H2,(H,28,29)
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0.0600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50131471
PNG
((14Z,21S)-21-benzyl-8,26-dichloro-12,17-dioxa-1,4,...)
Show SMILES Clc1ccc2OC\C=C/COC(=O)NC[C@H](Cc3ccccc3)Nc3ncc(Cl)n(CC(=O)NCc2c1)c3=O |c:7|
Show InChI InChI=1S/C27H27Cl2N5O5/c28-20-8-9-22-19(13-20)14-30-24(35)17-34-23(29)16-31-25(26(34)36)33-21(12-18-6-2-1-3-7-18)15-32-27(37)39-11-5-4-10-38-22/h1-9,13,16,21H,10-12,14-15,17H2,(H,30,35)(H,31,33)(H,32,37)/b5-4-/t21-/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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0.0620n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.0620n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50122183
PNG
(CHEMBL431524 | N-(5-Chloro-2-ethylcarbamoylmethoxy...)
Show SMILES CCNC(=O)COc1ccc(Cl)cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
Show InChI InChI=1S/C26H30ClN5O4/c1-3-28-24(34)17-36-22-10-9-21(27)13-20(22)15-30-23(33)16-32-18(2)14-31-25(26(32)35)29-12-11-19-7-5-4-6-8-19/h4-10,13-14H,3,11-12,15-17H2,1-2H3,(H,28,34)(H,29,31)(H,30,33)
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin in human plasma


Bioorg Med Chem Lett 13: 161-4 (2002)


BindingDB Entry DOI: 10.7270/Q2348JQ0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172841
PNG
((2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-o...)
Show SMILES CCOC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C26H30ClN7O3/c1-2-36-24(35)15-33-12-4-3-5-20(33)8-10-29-26-25-22(9-11-30-26)37-23(32-25)14-18-13-19(27)6-7-21(18)34-17-28-16-31-34/h6-7,9,11,13,16-17,20H,2-5,8,10,12,14-15H2,1H3,(H,29,30)
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172839
PNG
(CHEMBL197668 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1
Show InChI InChI=1S/C23H17ClF2N6O/c24-16-7-8-18(32-14-27-13-30-32)15(10-16)11-21-31-22-17(4-3-5-19(22)33-21)29-12-23(25,26)20-6-1-2-9-28-20/h1-10,13-14,29H,11-12H2
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0.0800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
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))
BDBM50454822
PNG
(CHEMBL2062141 | L-370518)
Show SMILES [H][C@@](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)(C(=O)C(=O)NC)[C@@]1([H])CC[C@H](N)CC1 |wU:1.0,wD:12.13,5.4,32.34,28.30,(9.54,-15.25,;8.45,-16.34,;7.42,-17.49,;5.92,-17.17,;5.44,-15.7,;4.89,-18.31,;5.21,-19.82,;3.87,-20.59,;2.73,-19.56,;3.35,-18.15,;2.58,-16.82,;3.35,-15.48,;1.04,-16.82,;.27,-15.48,;1.04,-14.15,;2.58,-14.15,;3.35,-12.82,;2.58,-11.48,;1.04,-11.48,;.27,-12.82,;.27,-18.15,;-1.27,-18.15,;7.98,-14.88,;6.47,-14.56,;9.01,-13.73,;10.51,-14.05,;8.53,-12.27,;9.56,-11.12,;9.96,-16.66,;8.87,-17.75,;10.99,-15.52,;12.5,-15.84,;12.97,-17.3,;14.48,-17.62,;11.94,-18.45,;10.44,-18.13,)|
Show InChI InChI=1S/C25H37N5O4/c1-27-19(15-16-7-4-3-5-8-16)25(34)30-14-6-9-20(30)23(32)29-21(22(31)24(33)28-2)17-10-12-18(26)13-11-17/h3-5,7-8,17-21,27H,6,9-15,26H2,1-2H3,(H,28,33)(H,29,32)/t17-,18-,19-,20+,21+/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin


J Med Chem 40: 830-2 (1997)


Article DOI: 10.1021/jm960762y
BindingDB Entry DOI: 10.7270/Q25H7GXW
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50131470
PNG
((11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,...)
Show SMILES Clc1cnc2N[C@@H](Cc3ccccc3)CNCCCNCCc3ccccc3CNC(=O)Cn1c2=O
Show InChI InChI=1S/C27H33ClN6O2/c28-24-18-32-26-27(36)34(24)19-25(35)31-16-22-10-5-4-9-21(22)11-14-29-12-6-13-30-17-23(33-26)15-20-7-2-1-3-8-20/h1-5,7-10,18,23,29-30H,6,11-17,19H2,(H,31,35)(H,32,33)/t23-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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))
BDBM50056773
PNG
((S)-1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine...)
Show SMILES NC(C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:21.24,(4.23,-10.4,;5.49,-9.52,;5.36,-7.98,;6.62,-7.1,;5.84,-5.77,;6.62,-4.44,;8.16,-4.44,;8.92,-5.77,;8.16,-7.1,;3.97,-7.33,;3.85,-5.81,;2.46,-5.14,;1.19,-6.03,;1.31,-7.56,;2.71,-8.22,;6.89,-10.18,;7,-11.71,;8.15,-9.29,;8.14,-7.75,;9.66,-7.31,;10.53,-8.57,;9.59,-9.8,;10.05,-11.26,;9,-12.39,;11.55,-11.61,;12.6,-10.48,;12.15,-9.01,;13.36,-8.19,;12.84,-6.74,;12.85,-5.08,;12.08,-3.75,;11.76,-6.18,;12.31,-7.56,)|
Show InChI InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19?,22?,23-,25?/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin


J Med Chem 40: 830-2 (1997)


Article DOI: 10.1021/jm960762y
BindingDB Entry DOI: 10.7270/Q25H7GXW
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50131473
PNG
((S)-20-Benzyl-8,25-dichloro-12-oxa-1,4,19,21,23-pe...)
Show SMILES Clc1ccc2OCCCCCCN[C@H](Cc3ccccc3)Nc3ncc(Cl)n(CC(=O)NCc2c1)c3=O
Show InChI InChI=1S/C27H31Cl2N5O3/c28-21-10-11-22-20(15-21)16-31-25(35)18-34-23(29)17-32-26(27(34)36)33-24(14-19-8-4-3-5-9-19)30-12-6-1-2-7-13-37-22/h3-5,8-11,15,17,24,30H,1-2,6-7,12-14,16,18H2,(H,31,35)(H,32,33)/t24-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50133520
PNG
(CHEMBL116258 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C23H26ClN5O2/c1-16-13-28-22(26-10-9-17-5-3-2-4-6-17)23(31)29(16)15-21(30)27-14-19-11-20(24)8-7-18(19)12-25/h2-8,11,13H,9-10,12,14-15,25H2,1H3,(H,26,28)(H,27,30)
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0.130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against thrombin (Factor IIa)


Bioorg Med Chem Lett 13: 3477-82 (2003)


BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366785
PNG
(NELFINAVIR)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
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))
BDBM50172831
PNG
(CHEMBL198978 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES Clc1ccc(c(Cc2nc3c(NCCC4CCCCN4Cc4ccccc4)nccc3o2)c1)-n1cncn1
Show InChI InChI=1S/C29H30ClN7O/c30-23-9-10-25(37-20-31-19-34-37)22(16-23)17-27-35-28-26(38-27)12-14-33-29(28)32-13-11-24-8-4-5-15-36(24)18-21-6-2-1-3-7-21/h1-3,6-7,9-10,12,14,16,19-20,24H,4-5,8,11,13,15,17-18H2,(H,32,33)
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172845
PNG
((2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)-o...)
Show SMILES OC(=O)CN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H26ClN7O3/c25-17-4-5-19(32-15-26-14-29-32)16(11-17)12-21-30-23-20(35-21)7-9-28-24(23)27-8-6-18-3-1-2-10-31(18)13-22(33)34/h4-5,7,9,11,14-15,18H,1-3,6,8,10,12-13H2,(H,27,28)(H,33,34)
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0.160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
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))
BDBM50131458
PNG
((14E,21S)-21-benzyl-8,26-dichloro-12,17-dioxa-1,4,...)
Show SMILES Clc1ccc2OC\C=C\COC(=O)NC[C@H](Cc3ccccc3)Nc3ncc(Cl)n(CC(=O)NCc2c1)c3=O |t:7|
Show InChI InChI=1S/C27H27Cl2N5O5/c28-20-8-9-22-19(13-20)14-30-24(35)17-34-23(29)16-31-25(26(34)36)33-21(12-18-6-2-1-3-7-18)15-32-27(37)39-11-5-4-10-38-22/h1-9,13,16,21H,10-12,14-15,17H2,(H,30,35)(H,31,33)(H,32,37)/b5-4+/t21-/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


BindingDB Entry DOI: 10.7270/Q2GF0V2P
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))
BDBM50131466
PNG
((S)-19-Benzyl-8,24-dichloro-12-oxa-1,4,17,20,22-pe...)
Show SMILES Clc1ccc2OCCCCNC[C@H](Cc3ccccc3)Nc3ncc(Cl)n(CC(=O)NCc2c1)c3=O
Show InChI InChI=1S/C26H29Cl2N5O3/c27-20-8-9-22-19(13-20)14-30-24(34)17-33-23(28)16-31-25(26(33)35)32-21(12-18-6-2-1-3-7-18)15-29-10-4-5-11-36-22/h1-3,6-9,13,16,21,29H,4-5,10-12,14-15,17H2,(H,30,34)(H,31,32)/t21-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


BindingDB Entry DOI: 10.7270/Q2GF0V2P
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50172832
PNG
(2-(2-{2-[2-(5-Chloro-2-[1,2,4]triazol-1-yl-benzyl)...)
Show SMILES OCCN1CCCCC1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12
Show InChI InChI=1S/C24H28ClN7O2/c25-18-4-5-20(32-16-26-15-29-32)17(13-18)14-22-30-23-21(34-22)7-9-28-24(23)27-8-6-19-3-1-2-10-31(19)11-12-33/h4-5,7,9,13,15-16,19,33H,1-3,6,8,10-12,14H2,(H,27,28)
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0.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50172853
PNG
(CHEMBL439678 | [2-(3-Chloro-benzyl)-oxazolo[4,5-c]...)
Show SMILES Clc1cccc(Cc2nc3c(NCCC4CCCCN4)nccc3o2)c1
Show InChI InChI=1S/C20H23ClN4O/c21-15-5-3-4-14(12-15)13-18-25-19-17(26-18)8-11-24-20(19)23-10-7-16-6-1-2-9-22-16/h3-5,8,11-12,16,22H,1-2,6-7,9-10,13H2,(H,23,24)
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0.290n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against tissue plasminogen activator


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
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))
BDBM50131479
PNG
((S)-1-[(S)-3-Cyclohexyl-3-(diethylcarbamoylmethyl-...)
Show SMILES CCN(CC)C(=O)CN[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C26H38Cl2N4O3/c1-3-31(4-2)23(33)17-29-24(18-9-6-5-7-10-18)26(35)32-14-8-11-22(32)25(34)30-16-19-15-20(27)12-13-21(19)28/h12-13,15,18,22,24,29H,3-11,14,16-17H2,1-2H3,(H,30,34)/t22-,24-/m0/s1
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0.310n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa


Bioorg Med Chem Lett 13: 2781-4 (2003)


BindingDB Entry DOI: 10.7270/Q2GF0V2P
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))
BDBM50172852
PNG
(CHEMBL196315 | [2-(5-Chloro-2-[1,2,4]triazol-1-yl-...)
Show SMILES FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc12)c1ccccn1
Show InChI InChI=1S/C22H16ClF2N7O/c23-15-4-5-16(32-13-26-12-30-32)14(9-15)10-19-31-20-17(33-19)6-8-28-21(20)29-11-22(24,25)18-3-1-2-7-27-18/h1-9,12-13H,10-11H2,(H,28,29)
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0.310n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant against thrombin


Bioorg Med Chem Lett 15: 4411-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.022
BindingDB Entry DOI: 10.7270/Q22Z153P
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))
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
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