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PubMed code 21807511

Compile data set for download or QSAR
Found 13 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))
BDBM50352495
PNG
(CHEMBL1824555)
Show SMILES Clc1cccc(\C=C\S(=O)(=O)Nc2cccc(OCc3cn(Cc4cc5ccccc5s4)nn3)c2)c1
Show InChI InChI=1S/C26H21ClN4O3S2/c27-21-7-3-5-19(13-21)11-12-36(32,33)29-22-8-4-9-24(15-22)34-18-23-16-31(30-28-23)17-25-14-20-6-1-2-10-26(20)35-25/h1-16,29H,17-18H2/b12-11+
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880n/an/an/an/an/an/an/an/a



The Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry


Bioorg Med Chem Lett 21: 5305-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.023
BindingDB Entry DOI: 10.7270/Q23F4Q1P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50352496
PNG
(CHEMBL1824556)
Show SMILES [O-][N+](=O)c1cccc(\C=C\S(=O)(=O)Nc2cccc(OCc3cn(Cc4cc5ccccc5s4)nn3)c2)c1
Show InChI InChI=1S/C26H21N5O5S2/c32-31(33)23-8-3-5-19(13-23)11-12-38(34,35)28-21-7-4-9-24(15-21)36-18-22-16-30(29-27-22)17-25-14-20-6-1-2-10-26(20)37-25/h1-16,28H,17-18H2/b12-11+
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1.71E+3n/an/an/an/an/an/an/an/a



The Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry


Bioorg Med Chem Lett 21: 5305-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.023
BindingDB Entry DOI: 10.7270/Q23F4Q1P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50352497
PNG
(CHEMBL1824553)
Show SMILES Nc1cccc(\C=C\S(=O)(=O)Nc2cccc(OCc3cn(Cc4cc5ccccc5s4)nn3)c2)c1
Show InChI InChI=1S/C26H23N5O3S2/c27-21-7-3-5-19(13-21)11-12-36(32,33)29-22-8-4-9-24(15-22)34-18-23-16-31(30-28-23)17-25-14-20-6-1-2-10-26(20)35-25/h1-16,29H,17-18,27H2/b12-11+
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1.75E+3n/an/an/an/an/an/an/an/a



The Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry


Bioorg Med Chem Lett 21: 5305-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.023
BindingDB Entry DOI: 10.7270/Q23F4Q1P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50352498
PNG
(CHEMBL1824554)
Show SMILES FC(F)(F)c1cccc(\C=C\S(=O)(=O)Nc2cccc(OCc3cn(Cc4cc5ccccc5s4)nn3)c2)c1
Show InChI InChI=1S/C27H21F3N4O3S2/c28-27(29,30)21-7-3-5-19(13-21)11-12-39(35,36)32-22-8-4-9-24(15-22)37-18-23-16-34(33-31-23)17-25-14-20-6-1-2-10-26(20)38-25/h1-16,32H,17-18H2/b12-11+
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1.97E+3n/an/an/an/an/an/an/an/a



The Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry


Bioorg Med Chem Lett 21: 5305-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.023
BindingDB Entry DOI: 10.7270/Q23F4Q1P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50352499
PNG
(CHEMBL1824551)
Show SMILES Fc1cccc(\C=C\S(=O)(=O)Nc2cccc(OCc3cn(Cc4cc5ccccc5s4)nn3)c2)c1
Show InChI InChI=1S/C26H21FN4O3S2/c27-21-7-3-5-19(13-21)11-12-36(32,33)29-22-8-4-9-24(15-22)34-18-23-16-31(30-28-23)17-25-14-20-6-1-2-10-26(20)35-25/h1-16,29H,17-18H2/b12-11+
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2.27E+3n/an/an/an/an/an/an/an/a



The Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry


Bioorg Med Chem Lett 21: 5305-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.023
BindingDB Entry DOI: 10.7270/Q23F4Q1P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50352500
PNG
(CHEMBL1824550)
Show SMILES [O-][N+](=O)c1cccc(\C=C\S(=O)(=O)Nc2cccc(OCc3cn(Cc4nc5ccccc5s4)nn3)c2)c1
Show InChI InChI=1S/C25H20N6O5S2/c32-31(33)21-7-3-5-18(13-21)11-12-38(34,35)28-19-6-4-8-22(14-19)36-17-20-15-30(29-27-20)16-25-26-23-9-1-2-10-24(23)37-25/h1-15,28H,16-17H2/b12-11+
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4.60E+3n/an/an/an/an/an/an/an/a



The Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry


Bioorg Med Chem Lett 21: 5305-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.023
BindingDB Entry DOI: 10.7270/Q23F4Q1P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50352501
PNG
(CHEMBL1824559)
Show SMILES Cc1cccc(\C=C\S(=O)(=O)Nc2cccc(c2)-c2nnn(Cc3cccc(Cl)c3)n2)c1
Show InChI InChI=1S/C23H20ClN5O2S/c1-17-5-2-6-18(13-17)11-12-32(30,31)27-22-10-4-8-20(15-22)23-25-28-29(26-23)16-19-7-3-9-21(24)14-19/h2-15,27H,16H2,1H3/b12-11+
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5.20E+3n/an/an/an/an/an/an/an/a



The Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry


Bioorg Med Chem Lett 21: 5305-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.023
BindingDB Entry DOI: 10.7270/Q23F4Q1P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50352502
PNG
(CHEMBL1824549)
Show SMILES Clc1cccc(\C=C\S(=O)(=O)Nc2cccc(OCc3cn(Cc4nc5ccccc5s4)nn3)c2)c1
Show InChI InChI=1S/C25H20ClN5O3S2/c26-19-6-3-5-18(13-19)11-12-36(32,33)29-20-7-4-8-22(14-20)34-17-21-15-31(30-28-21)16-25-27-23-9-1-2-10-24(23)35-25/h1-15,29H,16-17H2/b12-11+
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5.43E+3n/an/an/an/an/an/an/an/a



The Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry


Bioorg Med Chem Lett 21: 5305-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.023
BindingDB Entry DOI: 10.7270/Q23F4Q1P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50352503
PNG
(CHEMBL1824552)
Show SMILES [O-][N+](=O)c1cccc(\C=C\S(=O)(=O)Nc2cccc(OCc3cn(Cc4cc5ccccc5[nH]4)nn3)c2)c1
Show InChI InChI=1S/C26H22N6O5S/c33-32(34)24-8-3-5-19(13-24)11-12-38(35,36)29-21-7-4-9-25(15-21)37-18-23-17-31(30-28-23)16-22-14-20-6-1-2-10-26(20)27-22/h1-15,17,27,29H,16,18H2/b12-11+
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6.89E+3n/an/an/an/an/an/an/an/a



The Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry


Bioorg Med Chem Lett 21: 5305-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.023
BindingDB Entry DOI: 10.7270/Q23F4Q1P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50352504
PNG
(CHEMBL1824546)
Show SMILES Clc1cccc(\C=C\S(=O)(=O)Nc2cccc(OCc3cn(Cc4ccccc4)nn3)c2)c1
Show InChI InChI=1S/C24H21ClN4O3S/c25-21-9-4-8-19(14-21)12-13-33(30,31)27-22-10-5-11-24(15-22)32-18-23-17-29(28-26-23)16-20-6-2-1-3-7-20/h1-15,17,27H,16,18H2/b13-12+
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8.91E+3n/an/an/an/an/an/an/an/a



The Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry


Bioorg Med Chem Lett 21: 5305-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.023
BindingDB Entry DOI: 10.7270/Q23F4Q1P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50352505
PNG
(CHEMBL1824544)
Show SMILES Clc1cccc(Cn2cc(COc3cccc(NS(=O)(=O)\C=C\c4cccc(Cl)c4)c3)nn2)c1
Show InChI InChI=1S/C24H20Cl2N4O3S/c25-20-6-1-4-18(12-20)10-11-34(31,32)28-22-8-3-9-24(14-22)33-17-23-16-30(29-27-23)15-19-5-2-7-21(26)13-19/h1-14,16,28H,15,17H2/b11-10+
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1.37E+4n/an/an/an/an/an/an/an/a



The Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry


Bioorg Med Chem Lett 21: 5305-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.023
BindingDB Entry DOI: 10.7270/Q23F4Q1P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50352506
PNG
(CHEMBL1824558)
Show SMILES Clc1cccc(\C=C\S(=O)(=O)Nc2cccc(OCc3cn(Cc4cccnc4)nn3)c2)c1
Show InChI InChI=1S/C23H20ClN5O3S/c24-20-6-1-4-18(12-20)9-11-33(30,31)27-21-7-2-8-23(13-21)32-17-22-16-29(28-26-22)15-19-5-3-10-25-14-19/h1-14,16,27H,15,17H2/b11-9+
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3.92E+4n/an/an/an/an/an/an/an/a



The Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry


Bioorg Med Chem Lett 21: 5305-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.023
BindingDB Entry DOI: 10.7270/Q23F4Q1P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50352507
PNG
(CHEMBL1824542)
Show SMILES [O-][N+](=O)c1cccc(\C=C\S(=O)(=O)Nc2cccc(OCc3cn(Cc4cccnc4)nn3)c2)c1
Show InChI InChI=1S/C23H20N6O5S/c30-29(31)22-7-1-4-18(12-22)9-11-35(32,33)26-20-6-2-8-23(13-20)34-17-21-16-28(27-25-21)15-19-5-3-10-24-14-19/h1-14,16,26H,15,17H2/b11-9+
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6.25E+4n/an/an/an/an/an/an/an/a



The Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human thrombin using chromogenic Sar-Pro-Arg p-nitroanilide dihydrochloride as substrate pre-incubated for 10 mins by spectrophotometry


Bioorg Med Chem Lett 21: 5305-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.023
BindingDB Entry DOI: 10.7270/Q23F4Q1P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%