Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for entry = 2161   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM17636 (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)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	140	-39.8	n/a	n/a	n/a	n/a	n/a	7.0	30
The University of Birmingham					Assay Description A fluorescence assay was used to determine the kinetic constants for the oxidation of 3alpha-androstanediol. The fluorescence emission of NADPH at 45...				Cancer Res 64: 1802-10 (2004) Article DOI: 10.1158/0008-5472.can-03-2847 BindingDB Entry DOI: 10.7270/Q2JS9NPR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	270	-38.1	n/a	n/a	n/a	n/a	n/a	7.0	30
The University of Birmingham					Assay Description A fluorescence assay was used to determine the kinetic constants for the oxidation of 3alpha-androstanediol. The fluorescence emission of NADPH at 45...				Cancer Res 64: 1802-10 (2004) Article DOI: 10.1158/0008-5472.can-03-2847 BindingDB Entry DOI: 10.7270/Q2JS9NPR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.10E+3	-33.0	n/a	n/a	n/a	n/a	n/a	7.0	30
The University of Birmingham					Assay Description Enzyme activity was measured in the reductive direction against varying concentrations of androsterone. Initial velocities were measured by observing...				Cancer Res 64: 1802-10 (2004) Article DOI: 10.1158/0008-5472.can-03-2847 BindingDB Entry DOI: 10.7270/Q2JS9NPR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM17636 (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)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	3.10E+3	-32.0	n/a	n/a	n/a	n/a	n/a	7.0	30
The University of Birmingham					Assay Description Enzyme activity was measured in the reductive direction against varying concentrations of androsterone. Initial velocities were measured by observing...				Cancer Res 64: 1802-10 (2004) Article DOI: 10.1158/0008-5472.can-03-2847 BindingDB Entry DOI: 10.7270/Q2JS9NPR
					More data for this Ligand-Target Pair				3D Structure (crystal)