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PubMed code 9873422

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
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
Prothrombin


(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
Prothrombin


(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
Prothrombin


(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
Prothrombin


(Homo sapiens (Human))		BDBM50070827
PNG
(CHEMBL46135 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1=O)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3N5O4S/c1-13-15(4-9-19(27)29-13)10-28-20(32)11-31-18(22(24,25)26)8-7-17(21(31)33)30-36(34,35)12-14-2-5-16(23)6-3-14/h2-9,30H,10-12H2,1H3,(H2,27,29)(H,28,32)
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 2.60n/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
Prothrombin


(Homo sapiens (Human))		BDBM50070825
PNG
(CHEMBL49457 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1=O)C1CC1
Show InChI InChI=1S/C24H26ClN5O4S/c1-15-18(6-11-22(26)28-15)12-27-23(31)13-30-21(17-4-5-17)10-9-20(24(30)32)29-35(33,34)14-16-2-7-19(25)8-3-16/h2-3,6-11,17,29H,4-5,12-14H2,1H3,(H2,26,28)(H,27,31)
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 4n/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
Prothrombin


(Homo sapiens (Human))		BDBM50070826
PNG
(CHEMBL46331 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(ccc(NS(=O)(=O)Cc2ccccc2)c1=O)C(F)(F)F
Show InChI InChI=1S/C22H22F3N5O4S/c1-14-16(7-10-19(26)28-14)11-27-20(31)12-30-18(22(23,24)25)9-8-17(21(30)32)29-35(33,34)13-15-5-3-2-4-6-15/h2-10,29H,11-13H2,1H3,(H2,26,28)(H,27,31)
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 12n/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
Prothrombin


(Homo sapiens (Human))		BDBM50070828
PNG
(CHEMBL431535 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(ccc(NS(=O)(=O)Cc2ccccc2)c1=O)C1CC1
Show InChI InChI=1S/C24H27N5O4S/c1-16-19(9-12-22(25)27-16)13-26-23(30)14-29-21(18-7-8-18)11-10-20(24(29)31)28-34(32,33)15-17-5-3-2-4-6-17/h2-6,9-12,18,28H,7-8,13-15H2,1H3,(H2,25,27)(H,26,30)
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 16n/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
Prothrombin


(Homo sapiens (Human))		BDBM50069192
PNG
(CHEMBL48929 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C21H23N5O4S/c1-15-17(9-10-19(22)24-15)12-23-20(27)13-26-11-5-8-18(21(26)28)25-31(29,30)14-16-6-3-2-4-7-16/h2-11,25H,12-14H2,1H3,(H2,22,24)(H,23,27)
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 26n/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
Serine protease 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)


BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50070828
PNG
(CHEMBL431535 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(ccc(NS(=O)(=O)Cc2ccccc2)c1=O)C1CC1
Show InChI InChI=1S/C24H27N5O4S/c1-16-19(9-12-22(25)27-16)13-26-23(30)14-29-21(18-7-8-18)11-10-20(24(29)31)28-34(32,33)15-17-5-3-2-4-6-17/h2-6,9-12,18,28H,7-8,13-15H2,1H3,(H2,25,27)(H,26,30)
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 1.70E+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)


BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50070825
PNG
(CHEMBL49457 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1=O)C1CC1
Show InChI InChI=1S/C24H26ClN5O4S/c1-15-18(6-11-22(26)28-15)12-27-23(31)13-30-21(17-4-5-17)10-9-20(24(30)32)29-35(33,34)14-16-2-7-19(25)8-3-16/h2-3,6-11,17,29H,4-5,12-14H2,1H3,(H2,26,28)(H,27,31)
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 1.90E+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)


BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50070826
PNG
(CHEMBL46331 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(ccc(NS(=O)(=O)Cc2ccccc2)c1=O)C(F)(F)F
Show InChI InChI=1S/C22H22F3N5O4S/c1-14-16(7-10-19(26)28-14)11-27-20(31)12-30-18(22(23,24)25)9-8-17(21(30)32)29-35(33,34)13-15-5-3-2-4-6-15/h2-10,29H,11-13H2,1H3,(H2,26,28)(H,27,31)
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 2.50E+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)


BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Serine protease 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)


BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Serine protease 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)


BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50070827
PNG
(CHEMBL46135 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1c(ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1=O)C(F)(F)F
Show InChI InChI=1S/C22H21ClF3N5O4S/c1-13-15(4-9-19(27)29-13)10-28-20(32)11-31-18(22(24,25)26)8-7-17(21(31)33)30-36(34,35)12-14-2-5-16(23)6-3-14/h2-9,30H,10-12H2,1H3,(H2,27,29)(H,28,32)
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 3.40E+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)


BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50069192
PNG
(CHEMBL48929 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1nc(N)ccc1CNC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O
Show InChI InChI=1S/C21H23N5O4S/c1-15-17(9-10-19(22)24-15)12-23-20(27)13-26-11-5-8-18(21(26)28)25-31(29,30)14-16-6-3-2-4-7-16/h2-11,25H,12-14H2,1H3,(H2,22,24)(H,23,27)
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 2.00E+4n/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)


BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%