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PubMed code 16290930

Compile data set for download or QSAR
Found 23 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))
BDBM50177433
PNG
(CHEMBL535160 | N-(4-carbamimidoylbenzyl)-2-(2-hydr...)
Show SMILES COc1cccc(c1)S(=O)(=O)Nc1ccc(C)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1O
Show InChI InChI=1S/C24H26N4O5S/c1-15-6-11-21(28-34(31,32)19-5-3-4-18(12-19)33-2)23(30)20(15)13-22(29)27-14-16-7-9-17(10-8-16)24(25)26/h3-12,28,30H,13-14H2,1-2H3,(H3,25,26)(H,27,29)
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n/an/a 16n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177436
PNG
(CHEMBL557787 | N-(4-carbamimidoyl-benzyl)-2-[2-hyd...)
Show SMILES Cc1ccc(NS(=O)(=O)c2cccc3ccccc23)c(O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C27H26N4O4S/c1-17-9-14-23(31-36(34,35)24-8-4-6-19-5-2-3-7-21(19)24)26(33)22(17)15-25(32)30-16-18-10-12-20(13-11-18)27(28)29/h2-14,31,33H,15-16H2,1H3,(H3,28,29)(H,30,32)
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n/an/a 17n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50177425
PNG
(CHEMBL537420 | N-(4-carbamimidoylbenzyl)-2-(3-(2,5...)
Show SMILES Cc1ccc(C)c(c1)S(=O)(=O)Nc1ccc(C)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1O
Show InChI InChI=1S/C25H28N4O4S/c1-15-4-5-17(3)22(12-15)34(32,33)29-21-11-6-16(2)20(24(21)31)13-23(30)28-14-18-7-9-19(10-8-18)25(26)27/h4-12,29,31H,13-14H2,1-3H3,(H3,26,27)(H,28,30)
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n/an/a 25n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177421
PNG
(CHEMBL558235 | N-(4-carbamimidoylbenzyl)-2-(3-(3,4...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)Nc1ccc(C)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1O
Show InChI InChI=1S/C25H28N4O6S/c1-15-4-10-20(29-36(32,33)18-9-11-21(34-2)22(12-18)35-3)24(31)19(15)13-23(30)28-14-16-5-7-17(8-6-16)25(26)27/h4-12,29,31H,13-14H2,1-3H3,(H3,26,27)(H,28,30)
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n/an/a 39n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177419
PNG
(CHEMBL557779 | N-(4-carbamimidoylbenzyl)-2-(2-hydr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(C)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1O
Show InChI InChI=1S/C24H26N4O5S/c1-15-3-12-21(28-34(31,32)19-10-8-18(33-2)9-11-19)23(30)20(15)13-22(29)27-14-16-4-6-17(7-5-16)24(25)26/h3-12,28,30H,13-14H2,1-2H3,(H3,25,26)(H,27,29)
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n/an/a 50n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177430
PNG
(CHEMBL541383 | N-(4-carbamimidoylbenzyl)-2-(3-(4-c...)
Show SMILES Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)c(O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C23H22ClFN4O4S/c1-13-2-8-19(29-34(32,33)20-9-7-16(24)10-18(20)25)22(31)17(13)11-21(30)28-12-14-3-5-15(6-4-14)23(26)27/h2-10,29,31H,11-12H2,1H3,(H3,26,27)(H,28,30)
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n/an/a 82n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177420
PNG
(CHEMBL534714 | N-(4-carbamimidoylbenzyl)-2-(2-hydr...)
Show SMILES Cc1ccc(NS(=O)(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C23H24N4O4S/c1-15-7-12-20(27-32(30,31)18-5-3-2-4-6-18)22(29)19(15)13-21(28)26-14-16-8-10-17(11-9-16)23(24)25/h2-12,27,29H,13-14H2,1H3,(H3,24,25)(H,26,28)
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n/an/a 97n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177424
PNG
(CHEMBL536280 | N-(4-carbamimidoylbenzyl)-2-(2-hydr...)
Show SMILES Cc1ccc(NS(=O)(=O)c2cccc(c2)C(F)(F)F)c(O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C24H23F3N4O4S/c1-14-5-10-20(31-36(34,35)18-4-2-3-17(11-18)24(25,26)27)22(33)19(14)12-21(32)30-13-15-6-8-16(9-7-15)23(28)29/h2-11,31,33H,12-13H2,1H3,(H3,28,29)(H,30,32)
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n/an/a 120n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177423
PNG
(CHEMBL540105 | N-(4-carbamimidoylbenzyl)-2-(3-(4-c...)
Show SMILES Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C23H23ClN4O4S/c1-14-2-11-20(28-33(31,32)18-9-7-17(24)8-10-18)22(30)19(14)12-21(29)27-13-15-3-5-16(6-4-15)23(25)26/h2-11,28,30H,12-13H2,1H3,(H3,25,26)(H,27,29)
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n/an/a 130n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177434
PNG
(CHEMBL536967 | N-(4-carbamimidoylbenzyl)-2-(2-hydr...)
Show SMILES Cc1ccc(NCS(=O)(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C24H26N4O4S/c1-16-7-12-21(28-15-33(31,32)19-5-3-2-4-6-19)23(30)20(16)13-22(29)27-14-17-8-10-18(11-9-17)24(25)26/h2-12,28,30H,13-15H2,1H3,(H3,25,26)(H,27,29)
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n/an/a 190n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177418
PNG
(CHEMBL556953 | N-((6-amino-2-methylpyridin-3-yl)me...)
Show SMILES Cc1ccc(NS(=O)(=O)c2cccc(Cl)c2C)c(O)c1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C23H25ClN4O4S/c1-13-7-9-19(28-33(31,32)20-6-4-5-18(24)14(20)2)23(30)17(13)11-22(29)26-12-16-8-10-21(25)27-15(16)3/h4-10,28,30H,11-12H2,1-3H3,(H2,25,27)(H,26,29)
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n/an/a 190n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177422
PNG
(CHEMBL541902 | N-(4-carbamimidoylbenzyl)-2-(2-hydr...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(C)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1O
Show InChI InChI=1S/C24H26N4O4S/c1-15-3-10-19(11-4-15)33(31,32)28-21-12-5-16(2)20(23(21)30)13-22(29)27-14-17-6-8-18(9-7-17)24(25)26/h3-12,28,30H,13-14H2,1-2H3,(H3,25,26)(H,27,29)
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n/an/a 250n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177432
PNG
(CHEMBL558002 | N-((6-amino-2-methylpyridin-3-yl)me...)
Show SMILES Cc1ccc(NS(=O)(=O)c2ccccc2C)c(O)c1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C23H26N4O4S/c1-14-8-10-19(27-32(30,31)20-7-5-4-6-15(20)2)23(29)18(14)12-22(28)25-13-17-9-11-21(24)26-16(17)3/h4-11,27,29H,12-13H2,1-3H3,(H2,24,26)(H,25,28)
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n/an/a 260n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177414
PNG
(CHEMBL540368 | N-((6-amino-2-methylpyridin-3-yl)me...)
Show SMILES Cc1ccc(NCS(=O)(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C23H26N4O4S/c1-15-8-10-20(26-14-32(30,31)18-6-4-3-5-7-18)23(29)19(15)12-22(28)25-13-17-9-11-21(24)27-16(17)2/h3-11,26,29H,12-14H2,1-2H3,(H2,24,27)(H,25,28)
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Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177431
PNG
(CHEMBL558042 | N-((6-amino-2-methylpyridin-3-yl)me...)
Show SMILES Cc1ccc(cc1F)S(=O)(=O)Nc1ccc(C)c(CC(=O)NCc2ccc(N)nc2C)c1O
Show InChI InChI=1S/C23H25FN4O4S/c1-13-5-8-20(28-33(31,32)17-7-4-14(2)19(24)10-17)23(30)18(13)11-22(29)26-12-16-6-9-21(25)27-15(16)3/h4-10,28,30H,11-12H2,1-3H3,(H2,25,27)(H,26,29)
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Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177415
PNG
(CHEMBL537421 | N-((2-aminopyridin-4-yl)methyl)-2-(...)
Show SMILES Cc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c(O)c1CC(=O)NCc1ccnc(N)c1
Show InChI InChI=1S/C21H20Cl2N4O4S/c1-12-2-5-17(27-32(30,31)18-9-14(22)3-4-16(18)23)21(29)15(12)10-20(28)26-11-13-6-7-25-19(24)8-13/h2-9,27,29H,10-11H2,1H3,(H2,24,25)(H,26,28)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177429
PNG
(CHEMBL536053 | N-(3-(2-(4-carbamimidoylbenzylamino...)
Show SMILES Cc1ccc(NC(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C24H24N4O3/c1-15-7-12-20(28-24(31)18-5-3-2-4-6-18)22(30)19(15)13-21(29)27-14-16-8-10-17(11-9-16)23(25)26/h2-12,30H,13-14H2,1H3,(H3,25,26)(H,27,29)(H,28,31)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177426
PNG
(CHEMBL556576 | N-((3-(2-(4-carbamimidoylbenzylamin...)
Show SMILES Cc1ccc(NCNC(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C25H27N5O3/c1-16-7-12-21(29-15-30-25(33)19-5-3-2-4-6-19)23(32)20(16)13-22(31)28-14-17-8-10-18(11-9-17)24(26)27/h2-12,29,32H,13-15H2,1H3,(H3,26,27)(H,28,31)(H,30,33)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177427
PNG
(CHEMBL558589 | N-((2-aminopyridin-4-yl)methyl)-2-(...)
Show SMILES Cc1ccc(NS(=O)(=O)c2ccccc2Cl)c(O)c1CC(=O)NCc1ccnc(N)c1
Show InChI InChI=1S/C21H21ClN4O4S/c1-13-6-7-17(26-31(29,30)18-5-3-2-4-16(18)22)21(28)15(13)11-20(27)25-12-14-8-9-24-19(23)10-14/h2-10,26,28H,11-12H2,1H3,(H2,23,24)(H,25,27)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177416
PNG
(CHEMBL535831 | N-(4-carbamimidoyl-benzyl)-2-[2-hyd...)
Show SMILES Cc1ccc(NCC(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C25H26N4O3/c1-16-7-12-21(28-15-22(30)18-5-3-2-4-6-18)24(32)20(16)13-23(31)29-14-17-8-10-19(11-9-17)25(26)27/h2-12,28,32H,13-15H2,1H3,(H3,26,27)(H,29,31)
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n/an/a 4.70E+3n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177417
PNG
(2-(3-(3-chlorophenylsulfonamido)-2-hydroxy-6-methy...)
Show SMILES Cc1ccnc(CNC(=O)Cc2c(C)ccc(NS(=O)(=O)c3cccc(Cl)c3)c2O)c1F
Show InChI InChI=1S/C22H21ClFN3O4S/c1-13-6-7-18(27-32(30,31)16-5-3-4-15(23)10-16)22(29)17(13)11-20(28)26-12-19-21(24)14(2)8-9-25-19/h3-10,27,29H,11-12H2,1-2H3,(H,26,28)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177435
PNG
(2-(3-((3-chlorophenylsulfonyl)methylamino)-2-hydro...)
Show SMILES Cc1ccnc(CNC(=O)Cc2c(C)ccc(NCS(=O)(=O)c3cccc(Cl)c3)c2O)c1F
Show InChI InChI=1S/C23H23ClFN3O4S/c1-14-6-7-19(28-13-33(31,32)17-5-3-4-16(24)10-17)23(30)18(14)11-21(29)27-12-20-22(25)15(2)8-9-26-20/h3-10,28,30H,11-13H2,1-2H3,(H,27,29)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50177428
PNG
(2-(3-(3-chloro-4-methylphenylsulfonamido)-2-hydrox...)
Show SMILES Cc1ccc(cc1Cl)S(=O)(=O)Nc1ccc(C)c(CC(=O)NCc2nccc(C)c2F)c1O
Show InChI InChI=1S/C23H23ClFN3O4S/c1-13-5-7-19(28-33(31,32)16-6-4-14(2)18(24)10-16)23(30)17(13)11-21(29)27-12-20-22(25)15(3)8-9-26-20/h4-10,28,30H,11-12H2,1-3H3,(H,27,29)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin


Bioorg Med Chem Lett 16: 1032-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.082
BindingDB Entry DOI: 10.7270/Q2V125K5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%