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PDB code 1GJ4

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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

  (258/258 = 100%)
(Homo sapiens (human))
BDBM14152
PNG
(6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-C...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cccc(-c2ccccc2)c1O
Show InChI InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1
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6.00E+4 -23.9n/an/an/an/an/a7.422



Axys Pharmaceutical



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Chem Biol 8: 1107-21 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin

  (258/258 = 100%)
(Homo sapiens (human))
BDBM50106240
PNG
(6-Chloro-2-(2-hydroxy-biphenyl-3-yl)-1H-indole-5-c...)
Show SMILES NC(=N)c1cc2cc([nH]c2cc1Cl)-c1cccc(-c2ccccc2)c1O
Show InChI InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)
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6.00E+4n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
The compound was tested for inhibition of human thrombin


J Med Chem 44: 3856-71 (2001)

More data for this
Ligand-Target Pair
Prothrombin

  (258/258 = 100%)
(Homo sapiens (human))
BDBM14152
PNG
(6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-C...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cccc(-c2ccccc2)c1O
Show InChI InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1
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8.50E+4 -23.0n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 329: 93-120 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 9 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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

  (258/258 = 100%)
(Homo sapiens (human))
BDBM14348
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-chl...)
Show SMILES Cc1cc(Cl)c([O-])c(c1)-c1cc2cc(ccc2[nH]1)C(N)=[NH2+]
Show InChI InChI=1S/C16H14ClN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)
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PubMed
230 -37.5n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 329: 93-120 (2003)

More data for this
Ligand-Target Pair
Prothrombin

  (258/258 = 100%)
(Homo sapiens (human))
BDBM14335
PNG
(2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-4-chl...)
Show SMILES NC(=[NH2+])c1ccc2[nH]c(cc2c1)-c1cc(Cl)cc(-c2ccccc2)c1[O-]
Show InChI InChI=1S/C21H16ClN3O/c22-15-10-16(12-4-2-1-3-5-12)20(26)17(11-15)19-9-14-8-13(21(23)24)6-7-18(14)25-19/h1-11,25-26H,(H3,23,24)
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1.00E+3 -33.9n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 329: 93-120 (2003)

More data for this
Ligand-Target Pair
Prothrombin

  (258/258 = 100%)
(Homo sapiens (human))
BDBM13942
PNG
(2-(2-HYDROXY-PHENYL)-1H-INDOLE-5-CARBOXAMIDINE | A...)
Show SMILES NC(=[NH2+])c1ccc2[nH]c(cc2c1)-c1ccccc1O
Show InChI InChI=1S/C15H13N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,(H3,16,17)/p+1
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Article
PubMed
3.00E+3 -31.2n/an/an/an/an/a8.822



Axys Pharmaceuticals Corporation



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 307: 1451-86 (2001)

More data for this
Ligand-Target Pair
Prothrombin

  (258/258 = 100%)
(Homo sapiens (human))
BDBM14151
PNG
(APC-9850 | {amino[6-chloro-2-(3,5-dichloro-2-hydro...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C15H10Cl3N3O/c16-7-3-9(14(22)11(18)4-7)13-2-6-1-8(15(19)20)10(17)5-12(6)21-13/h1-5,21-22H,(H3,19,20)/p+1
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1.70E+4 -26.9n/an/an/an/an/a7.422



Axys Pharmaceutical



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Chem Biol 8: 1107-21 (2001)

More data for this
Ligand-Target Pair
Prothrombin

  (258/258 = 100%)
(Homo sapiens (human))
BDBM14151
PNG
(APC-9850 | {amino[6-chloro-2-(3,5-dichloro-2-hydro...)
Show SMILES NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)-c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C15H10Cl3N3O/c16-7-3-9(14(22)11(18)4-7)13-2-6-1-8(15(19)20)10(17)5-12(6)21-13/h1-5,21-22H,(H3,19,20)/p+1
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1.70E+4 -26.9n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 329: 93-120 (2003)

More data for this
Ligand-Target Pair
Prothrombin

  (258/258 = 100%)
(Homo sapiens (human))
BDBM772
PNG
(Benzamidine | CHEMBL79897 | [amino(phenyl)methylid...)
Show SMILES NC(=[NH2+])c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/p+1
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2.90E+4 -25.6n/an/an/an/an/a8.622



Axys Pharmaceuticals Corporation



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 307: 1451-86 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin

  (258/258 = 100%)
(Homo sapiens (human))
BDBM14351
PNG
(2-{5-[amino(iminiumyl)methyl]-6-chloro-1H-indol-2-...)
Show SMILES COc1cc(-c2cc3cc(C(N)=[NH2+])c(Cl)cc3[nH]2)c([O-])c(c1)-c1ccccc1
Show InChI InChI=1S/C22H18ClN3O2/c1-28-14-9-15(12-5-3-2-4-6-12)21(27)17(10-14)20-8-13-7-16(22(24)25)18(23)11-19(13)26-20/h2-11,26-27H,1H3,(H3,24,25)
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3.90E+4 -24.9n/an/an/an/an/a7.422



Celera



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


J Mol Biol 329: 93-120 (2003)

More data for this
Ligand-Target Pair
Prothrombin

  (258/258 = 100%)
(Homo sapiens (human))
BDBM772
PNG
(Benzamidine | CHEMBL79897 | [amino(phenyl)methylid...)
Show SMILES NC(=[NH2+])c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/p+1
PDB
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3.20E+5 -19.7n/an/an/an/an/a7.422



Axys Pharmaceutical



Assay Description
Each enzyme was assayed with a set of different concentrations of each inhibitor. After addition of the appropriate substrate, the rate of hydrolysis...


Chem Biol 7: 299-312 (2000)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin

  (258/258 = 100%)
(Homo sapiens (human))
BDBM772
PNG
(Benzamidine | CHEMBL79897 | [amino(phenyl)methylid...)
Show SMILES NC(=[NH2+])c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/p+1
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n/an/a 4.40E+5n/an/an/an/a8.022



Astex



Assay Description
The cleavage of the substrate was followed by monitoring the change in fluorescence at 460 nm (excitation at 365 nm) for 25 min at room temperature o...


J Med Chem 49: 1346-55 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output