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Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for entry = 50032977   
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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50337281
PNG
(3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C13H10N2O4/c16-13(17)9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(18)19/h1-8,14H,(H,16,17)
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n/an/a 36n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 51n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50337282
PNG
(3-[N-(4-acetylphenyl)amino]benzoic acid | CHEMBL16...)
Show SMILES CC(=O)c1ccc(Nc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C15H13NO3/c1-10(17)11-5-7-13(8-6-11)16-14-4-2-3-12(9-14)15(18)19/h2-9,16H,1H3,(H,18,19)
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n/an/a 54n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50337283
PNG
(3-[N-(4-trifluoromethylphenyl)amino]benzoic acid |...)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)C(F)(F)F)c1
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)10-4-6-11(7-5-10)18-12-3-1-2-9(8-12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 62n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50337285
PNG
(3-[N-(4-bromophenyl)amino]benzoic acid | CHEMBL168...)
Show SMILES OC(=O)c1cccc(Nc2ccc(Br)cc2)c1
Show InChI InChI=1S/C13H10BrNO2/c14-10-4-6-11(7-5-10)15-12-3-1-2-9(8-12)13(16)17/h1-8,15H,(H,16,17)
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n/an/a 120n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50337284
PNG
(3-[N-(4-chlorophenyl)amino]benzoic acid | CHEMBL16...)
Show SMILES OC(=O)c1cccc(Nc2ccc(Cl)cc2)c1
Show InChI InChI=1S/C13H10ClNO2/c14-10-4-6-11(7-5-10)15-12-3-1-2-9(8-12)13(16)17/h1-8,15H,(H,16,17)
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n/an/a 130n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50337286
PNG
(3-[N-(4-tert-butylphenyl)amino]benzoic acid | CHEM...)
Show SMILES CC(C)(C)c1ccc(Nc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C17H19NO2/c1-17(2,3)13-7-9-14(10-8-13)18-15-6-4-5-12(11-15)16(19)20/h4-11,18H,1-3H3,(H,19,20)
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n/an/a 280n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 370n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C2 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50337278
PNG
(2-(phenylamino)benzoic acid | 2-Phenylamino-benzoi...)
Show SMILES OC(=O)c1ccccc1Nc1ccccc1
Show InChI InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)
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n/an/a 440n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C2 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50337287
PNG
(3-[N-(4-methoxyphenyl)amino]benzoic acid | CHEMBL1...)
Show SMILES COc1ccc(Nc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C14H13NO3/c1-18-13-7-5-11(6-8-13)15-12-4-2-3-10(9-12)14(16)17/h2-9,15H,1H3,(H,16,17)
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n/an/a 490n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50337288
PNG
(3-[N-(4-methylphenyl)amino]benzoic acid | CHEMBL16...)
Show SMILES Cc1ccc(Nc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C14H13NO2/c1-10-5-7-12(8-6-10)15-13-4-2-3-11(9-13)14(16)17/h2-9,15H,1H3,(H,16,17)
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n/an/a 700n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50337279
PNG
(3-phenylamino benzoic acid | CHEMBL1682198 | US927...)
Show SMILES OC(=O)c1cccc(Nc2ccccc2)c1
Show InChI InChI=1S/C13H11NO2/c15-13(16)10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H,(H,15,16)
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n/an/a 940n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50337278
PNG
(2-(phenylamino)benzoic acid | 2-Phenylamino-benzoi...)
Show SMILES OC(=O)c1ccccc1Nc1ccccc1
Show InChI InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50337280
PNG
(4-phenylamino benzoic acid | CHEMBL1682199 | US927...)
Show SMILES OC(=O)c1ccc(Nc2ccccc2)cc1
Show InChI InChI=1S/C13H11NO2/c15-13(16)10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,(H,15,16)
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n/an/a 2.80E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50337280
PNG
(4-phenylamino benzoic acid | CHEMBL1682199 | US927...)
Show SMILES OC(=O)c1ccc(Nc2ccccc2)cc1
Show InChI InChI=1S/C13H11NO2/c15-13(16)10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,(H,15,16)
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C2 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50337281
PNG
(3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C13H10N2O4/c16-13(17)9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(18)19/h1-8,14H,(H,16,17)
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n/an/a 3.40E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C2 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50337287
PNG
(3-[N-(4-methoxyphenyl)amino]benzoic acid | CHEMBL1...)
Show SMILES COc1ccc(Nc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C14H13NO3/c1-18-13-7-5-11(6-8-13)15-12-4-2-3-10(9-12)14(16)17/h2-9,15H,1H3,(H,16,17)
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C2 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50337279
PNG
(3-phenylamino benzoic acid | CHEMBL1682198 | US927...)
Show SMILES OC(=O)c1cccc(Nc2ccccc2)c1
Show InChI InChI=1S/C13H11NO2/c15-13(16)10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H,(H,15,16)
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C2 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50337283
PNG
(3-[N-(4-trifluoromethylphenyl)amino]benzoic acid |...)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)C(F)(F)F)c1
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)10-4-6-11(7-5-10)18-12-3-1-2-9(8-12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C2 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50337285
PNG
(3-[N-(4-bromophenyl)amino]benzoic acid | CHEMBL168...)
Show SMILES OC(=O)c1cccc(Nc2ccc(Br)cc2)c1
Show InChI InChI=1S/C13H10BrNO2/c14-10-4-6-11(7-5-10)15-12-3-1-2-9(8-12)13(16)17/h1-8,15H,(H,16,17)
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n/an/a 1.80E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C2 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50337284
PNG
(3-[N-(4-chlorophenyl)amino]benzoic acid | CHEMBL16...)
Show SMILES OC(=O)c1cccc(Nc2ccc(Cl)cc2)c1
Show InChI InChI=1S/C13H10ClNO2/c14-10-4-6-11(7-5-10)15-12-3-1-2-9(8-12)13(16)17/h1-8,15H,(H,16,17)
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PubMed
n/an/a 1.90E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C2 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50337282
PNG
(3-[N-(4-acetylphenyl)amino]benzoic acid | CHEMBL16...)
Show SMILES CC(=O)c1ccc(Nc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C15H13NO3/c1-10(17)11-5-7-13(8-6-11)16-14-4-2-3-12(9-14)15(18)19/h2-9,16H,1H3,(H,18,19)
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Article
PubMed
n/an/a 1.90E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C2 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50337286
PNG
(3-[N-(4-tert-butylphenyl)amino]benzoic acid | CHEM...)
Show SMILES CC(C)(C)c1ccc(Nc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C17H19NO2/c1-17(2,3)13-7-9-14(10-8-13)18-15-6-4-5-12(11-15)16(19)20/h4-11,18H,1-3H3,(H,19,20)
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PubMed
n/an/a 3.10E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C2 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50337288
PNG
(3-[N-(4-methylphenyl)amino]benzoic acid | CHEMBL16...)
Show SMILES Cc1ccc(Nc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C14H13NO2/c1-10-5-7-12(8-6-10)15-13-4-2-3-11(9-13)14(16)17/h2-9,15H,1H3,(H,16,17)
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PubMed
n/an/a 5.60E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of AKR1C2 by fluorimetric method


Bioorg Med Chem Lett 21: 1464-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.010
BindingDB Entry DOI: 10.7270/Q24J0FD4
More data for this
Ligand-Target Pair