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21 similar compounds to monomer 50133519

Compile data set for download or QSAR
Wt: 469.5
BDBM50069189
Wt: 441.5
BDBM50069194
Wt: 455.5
BDBM50069195
Wt: 455.5
BDBM50067796
Wt: 483.5
BDBM50070823
Wt: 489.9
BDBM50070824
Wt: 485.5
BDBM50111720
Wt: 467.5
BDBM50111724
Wt: 456.5
BDBM50111733
Wt: 442.4
BDBM50111744
Wt: 459.9
BDBM50122184
Wt: 494.3
BDBM50122188
Wt: 425.5
BDBM50133515
Wt: 503.0
BDBM50133521
Wt: 454.5
BDBM50133522
Displayed 1 to 15 (of 21 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 39 hits for monomerid = 50069189,50069194,50069195,50067796,50070823,50070824,50111720,50111724,50111733,50111744,50122184,50122188,50133515,50133521,50133522   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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)


Article DOI: 10.1016/s0960-894x(03)00732-7
BindingDB Entry DOI: 10.7270/Q29P3119
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)


Article DOI: 10.1016/s0960-894x(98)00297-2
BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069189
PNG
(CHEMBL353431 | N-(6-Amino-2,4-dimethyl-pyridin-3-y...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C23H27N5O4S/c1-15-11-21(24)26-17(3)19(15)12-25-22(29)13-28-16(2)9-10-20(23(28)30)27-33(31,32)14-18-7-5-4-6-8-18/h4-11,27H,12-14H2,1-3H3,(H2,24,26)(H,25,29)
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0.330n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was evaluated


Bioorg Med Chem Lett 8: 817-22 (1999)


Article DOI: 10.1016/s0960-894x(98)00117-6
BindingDB Entry DOI: 10.7270/Q2JH3K9Z
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111724
PNG
(CHEMBL19731 | N-(4-Carbamimidoyl-benzyl)-2-(6-meth...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C23H25N5O4S/c1-16-7-12-20(27-33(31,32)15-18-5-3-2-4-6-18)23(30)28(16)14-21(29)26-13-17-8-10-19(11-9-17)22(24)25/h2-12,27H,13-15H2,1H3,(H3,24,25)(H,26,29)
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0.370n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00129-4
BindingDB Entry DOI: 10.7270/Q2PK0FGB
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
Inhibitory activity of the compound against thrombin (IIa) was determined


J Med Chem 41: 4466-74 (1998)


Article DOI: 10.1021/jm980368v
BindingDB Entry DOI: 10.7270/Q2KK99X0
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
Inhibitory constant evaluated against thrombin (Factor IIa)


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


Article DOI: 10.1016/s0960-894x(03)00732-7
BindingDB Entry DOI: 10.7270/Q29P3119
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
Binding affinity towards thrombin was evaluated


Bioorg Med Chem Lett 8: 817-22 (1999)


Article DOI: 10.1016/s0960-894x(98)00117-6
BindingDB Entry DOI: 10.7270/Q2JH3K9Z
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)


Article DOI: 10.1016/s0960-894x(98)00297-2
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))
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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0.680n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00129-4
BindingDB Entry DOI: 10.7270/Q2PK0FGB
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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0.700n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Thrombin (FIIa) cleavage of the chromogenic substrate


Bioorg Med Chem Lett 12: 2925-30 (2002)


Article DOI: 10.1016/s0960-894x(02)00585-1
BindingDB Entry DOI: 10.7270/Q27946WJ
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)


Article DOI: 10.1016/s0960-894x(98)00297-2
BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111720
PNG
(CHEMBL19619 | N-(4-Carbamimidoyl-3-fluoro-benzyl)-...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(N)=N)c(F)c1
Show InChI InChI=1S/C23H24FN5O4S/c1-15-7-10-20(28-34(32,33)14-16-5-3-2-4-6-16)23(31)29(15)13-21(30)27-12-17-8-9-18(22(25)26)19(24)11-17/h2-11,28H,12-14H2,1H3,(H3,25,26)(H,27,30)
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3.60n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00129-4
BindingDB Entry DOI: 10.7270/Q2PK0FGB
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))
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
Inhibition of thrombin in human plasma


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


Article DOI: 10.1016/s0960-894x(02)00946-0
BindingDB Entry DOI: 10.7270/Q2348JQ0
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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7.10n/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)


Article DOI: 10.1016/s0960-894x(03)00732-7
BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069194
PNG
(CHEMBL355441 | N-(6-Amino-pyridin-3-ylmethyl)-2-(6...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C21H23N5O4S/c1-15-7-9-18(25-31(29,30)14-16-5-3-2-4-6-16)21(28)26(15)13-20(27)24-12-17-8-10-19(22)23-11-17/h2-11,25H,12-14H2,1H3,(H2,22,23)(H,24,27)
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was evaluated


Bioorg Med Chem Lett 8: 817-22 (1999)


Article DOI: 10.1016/s0960-894x(98)00117-6
BindingDB Entry DOI: 10.7270/Q2JH3K9Z
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069195
PNG
(CHEMBL354555 | N-(6-Amino-4-methyl-pyridin-3-ylmet...)
Show SMILES Cc1cc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H25N5O4S/c1-15-10-20(23)24-11-18(15)12-25-21(28)13-27-16(2)8-9-19(22(27)29)26-32(30,31)14-17-6-4-3-5-7-17/h3-11,26H,12-14H2,1-2H3,(H2,23,24)(H,25,28)
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12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was evaluated


Bioorg Med Chem Lett 8: 817-22 (1999)


Article DOI: 10.1016/s0960-894x(98)00117-6
BindingDB Entry DOI: 10.7270/Q2JH3K9Z
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50122188
PNG
(CHEMBL42091 | N-(2,5-Dichloro-benzyl)-2-(6-methyl-...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C22H21Cl2N3O4S/c1-15-7-10-20(26-32(30,31)14-16-5-3-2-4-6-16)22(29)27(15)13-21(28)25-12-17-11-18(23)8-9-19(17)24/h2-11,26H,12-14H2,1H3,(H,25,28)
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24n/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)


Article DOI: 10.1016/s0960-894x(02)00946-0
BindingDB Entry DOI: 10.7270/Q2348JQ0
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50133522
PNG
(CHEMBL115755 | N-(4-Aminomethyl-benzyl)-2-(6-methy...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(CN)cc1
Show InChI InChI=1S/C23H26N4O4S/c1-17-7-12-21(26-32(30,31)16-20-5-3-2-4-6-20)23(29)27(17)15-22(28)25-14-19-10-8-18(13-24)9-11-19/h2-12,26H,13-16,24H2,1H3,(H,25,28)
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49n/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)


Article DOI: 10.1016/s0960-894x(03)00732-7
BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50111724
PNG
(CHEMBL19731 | N-(4-Carbamimidoyl-benzyl)-2-(6-meth...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C23H25N5O4S/c1-16-7-12-20(27-33(31,32)15-18-5-3-2-4-6-18)23(30)28(16)14-21(29)26-13-17-8-10-19(11-9-17)22(24)25/h2-12,27H,13-15H2,1H3,(H3,24,25)(H,26,29)
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49n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against trypsin


Bioorg Med Chem Lett 12: 1203-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00129-4
BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111733
PNG
(CHEMBL283945 | N-(2-Amino-4-methyl-pyrimidin-5-ylm...)
Show SMILES Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C21H24N6O4S/c1-14-8-9-18(26-32(30,31)13-16-6-4-3-5-7-16)20(29)27(14)12-19(28)23-10-17-11-24-21(22)25-15(17)2/h3-9,11,26H,10,12-13H2,1-2H3,(H,23,28)(H2,22,24,25)
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85n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00129-4
BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50133515
PNG
(CHEMBL117365 | N-Benzyl-2-(6-methyl-2-oxo-3-phenyl...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1
Show InChI InChI=1S/C22H23N3O4S/c1-17-12-13-20(24-30(28,29)16-19-10-6-3-7-11-19)22(27)25(17)15-21(26)23-14-18-8-4-2-5-9-18/h2-13,24H,14-16H2,1H3,(H,23,26)
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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)


Article DOI: 10.1016/s0960-894x(03)00732-7
BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111744
PNG
(CHEMBL19767 | N-(2-Amino-pyrimidin-5-ylmethyl)-2-(...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1
Show InChI InChI=1S/C20H22N6O4S/c1-14-7-8-17(25-31(29,30)13-15-5-3-2-4-6-15)19(28)26(14)12-18(27)22-9-16-10-23-20(21)24-11-16/h2-8,10-11,25H,9,12-13H2,1H3,(H,22,27)(H2,21,23,24)
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462n/an/an/an/an/an/an/an/a



Corvas International, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory constant against human thrombin (FIIa).


Bioorg Med Chem Lett 12: 1203-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00129-4
BindingDB Entry DOI: 10.7270/Q2PK0FGB
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50133522
PNG
(CHEMBL115755 | N-(4-Aminomethyl-benzyl)-2-(6-methy...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(CN)cc1
Show InChI InChI=1S/C23H26N4O4S/c1-17-7-12-21(26-32(30,31)16-20-5-3-2-4-6-20)23(29)27(17)15-22(28)25-14-19-10-8-18(13-24)9-11-19/h2-12,26H,13-16,24H2,1H3,(H,25,28)
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1.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against trypsin


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


Article DOI: 10.1016/s0960-894x(03)00732-7
BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Trypsin-1


(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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1.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated to inhibit the trypsin enzyme


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


Article DOI: 10.1016/s0960-894x(98)00297-2
BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069195
PNG
(CHEMBL354555 | N-(6-Amino-4-methyl-pyridin-3-ylmet...)
Show SMILES Cc1cc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C22H25N5O4S/c1-15-10-20(23)24-11-18(15)12-25-21(28)13-27-16(2)8-9-19(22(27)29)26-32(30,31)14-17-6-4-3-5-7-17/h3-11,26H,12-14H2,1-2H3,(H2,23,24)(H,25,28)
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1.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards trypsin was evaluated


Bioorg Med Chem Lett 8: 817-22 (1999)


Article DOI: 10.1016/s0960-894x(98)00117-6
BindingDB Entry DOI: 10.7270/Q2JH3K9Z
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069189
PNG
(CHEMBL353431 | N-(6-Amino-2,4-dimethyl-pyridin-3-y...)
Show SMILES Cc1cc(N)nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C23H27N5O4S/c1-15-11-21(24)26-17(3)19(15)12-25-22(29)13-28-16(2)9-10-20(23(28)30)27-33(31,32)14-18-7-5-4-6-8-18/h4-11,27H,12-14H2,1-3H3,(H2,24,26)(H,25,29)
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2.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards trypsin was evaluated


Bioorg Med Chem Lett 8: 817-22 (1999)


Article DOI: 10.1016/s0960-894x(98)00117-6
BindingDB Entry DOI: 10.7270/Q2JH3K9Z
More data for this
Ligand-Target Pair
Trypsin-1


(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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2.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated to inhibit the trypsin enzyme


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


Article DOI: 10.1016/s0960-894x(98)00297-2
BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069194
PNG
(CHEMBL355441 | N-(6-Amino-pyridin-3-ylmethyl)-2-(6...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1
Show InChI InChI=1S/C21H23N5O4S/c1-15-7-9-18(25-31(29,30)14-16-5-3-2-4-6-16)21(28)26(15)13-20(27)24-12-17-8-10-19(22)23-11-17/h2-11,25H,12-14H2,1H3,(H2,22,23)(H,24,27)
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3.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards trypsin was evaluated


Bioorg Med Chem Lett 8: 817-22 (1999)


Article DOI: 10.1016/s0960-894x(98)00117-6
BindingDB Entry DOI: 10.7270/Q2JH3K9Z
More data for this
Ligand-Target Pair
Trypsin-1


(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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3.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards trypsin was evaluated


Bioorg Med Chem Lett 8: 817-22 (1999)


Article DOI: 10.1016/s0960-894x(98)00117-6
BindingDB Entry DOI: 10.7270/Q2JH3K9Z
More data for this
Ligand-Target Pair
Trypsin-1


(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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3.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated to inhibit the trypsin enzyme


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


Article DOI: 10.1016/s0960-894x(98)00297-2
BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Trypsin-1


(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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3.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against trypsin


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


Article DOI: 10.1016/s0960-894x(03)00732-7
BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Trypsin-1


(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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3.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against trypsin was determined


J Med Chem 41: 4466-74 (1998)


Article DOI: 10.1021/jm980368v
BindingDB Entry DOI: 10.7270/Q2KK99X0
More data for this
Ligand-Target Pair
Trypsin


(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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2.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypsin in human plasma


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


Article DOI: 10.1016/s0960-894x(02)00946-0
BindingDB Entry DOI: 10.7270/Q2348JQ0
More data for this
Ligand-Target Pair
Trypsin-1


(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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2.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against trypsin


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


Article DOI: 10.1016/s0960-894x(03)00732-7
BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Trypsin-1


(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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3.70E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against trypsin


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


Article DOI: 10.1016/s0960-894x(03)00732-7
BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50122188
PNG
(CHEMBL42091 | N-(2,5-Dichloro-benzyl)-2-(6-methyl-...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C22H21Cl2N3O4S/c1-15-7-10-20(26-32(30,31)14-16-5-3-2-4-6-16)22(29)27(15)13-21(28)25-12-17-11-18(23)8-9-19(17)24/h2-11,26H,12-14H2,1H3,(H,25,28)
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1.00E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of trypsin in human plasma


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


Article DOI: 10.1016/s0960-894x(02)00946-0
BindingDB Entry DOI: 10.7270/Q2348JQ0
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50133515
PNG
(CHEMBL117365 | N-Benzyl-2-(6-methyl-2-oxo-3-phenyl...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1
Show InChI InChI=1S/C22H23N3O4S/c1-17-12-13-20(24-30(28,29)16-19-10-6-3-7-11-19)22(27)25(17)15-21(26)23-14-18-8-4-2-5-9-18/h2-13,24H,14-16H2,1H3,(H,23,26)
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4.66E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against trypsin


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


Article DOI: 10.1016/s0960-894x(03)00732-7
BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair