Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50030269   

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))	BDBM50293439 (2-(4-chlorobenzylidene)cyclopentylmethyl ether | C...) Show SMILES COC1CCC\C1=C/c1ccc(Cl)cc1 Show InChI InChI=1S/C13H15ClO/c1-15-13-4-2-3-11(13)9-10-5-7-12(14)8-6-10/h5-9,13H,2-4H2,1H3/b11-9+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.62E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50293435 (2-(4-Chlorobenzylidene)cyclopentanone | CHEMBL5623...) Show SMILES Clc1ccc(C=C2CCCC2=O)cc1 |w:5.4| Show InChI InChI=1S/C12H11ClO/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14/h4-8H,1-3H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.72E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50293435 (2-(4-Chlorobenzylidene)cyclopentanone | CHEMBL5623...) Show SMILES Clc1ccc(C=C2CCCC2=O)cc1 |w:5.4| Show InChI InChI=1S/C12H11ClO/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14/h4-8H,1-3H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.72E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50293436 (2-(4-chlorobenzylidene)cyclopentyl ethyl ether | C...) Show SMILES CCOC1CCC\C1=C/c1ccc(Cl)cc1 Show InChI InChI=1S/C14H17ClO/c1-2-16-14-5-3-4-12(14)10-11-6-8-13(15)9-7-11/h6-10,14H,2-5H2,1H3/b12-10+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.05E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50293436 (2-(4-chlorobenzylidene)cyclopentyl ethyl ether | C...) Show SMILES CCOC1CCC\C1=C/c1ccc(Cl)cc1 Show InChI InChI=1S/C14H17ClO/c1-2-16-14-5-3-4-12(14)10-11-6-8-13(15)9-7-11/h6-10,14H,2-5H2,1H3/b12-10+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.05E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50293436 (2-(4-chlorobenzylidene)cyclopentyl ethyl ether | C...) Show SMILES CCOC1CCC\C1=C/c1ccc(Cl)cc1 Show InChI InChI=1S/C14H17ClO/c1-2-16-14-5-3-4-12(14)10-11-6-8-13(15)9-7-11/h6-10,14H,2-5H2,1H3/b12-10+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.05E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50293435 (2-(4-Chlorobenzylidene)cyclopentanone | CHEMBL5623...) Show SMILES Clc1ccc(C=C2CCCC2=O)cc1 |w:5.4| Show InChI InChI=1S/C12H11ClO/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14/h4-8H,1-3H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.34E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50293438 (1-phenylcyclopentanecarboxylic acid | CHEMBL554543) Show SMILES OC(=O)C1(CCCC1)c1ccccc1 Show InChI InChI=1S/C12H14O2/c13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	3.58E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50293438 (1-phenylcyclopentanecarboxylic acid | CHEMBL554543) Show SMILES OC(=O)C1(CCCC1)c1ccccc1 Show InChI InChI=1S/C12H14O2/c13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	3.58E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50293437 (3-Phenylcyclopentanecarboxylic acid | CHEMBL554283) Show SMILES OC(=O)C1CCC(C1)c1ccccc1 Show InChI InChI=1S/C12H14O2/c13-12(14)11-7-6-10(8-11)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	4.85E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50293437 (3-Phenylcyclopentanecarboxylic acid | CHEMBL554283) Show SMILES OC(=O)C1CCC(C1)c1ccccc1 Show InChI InChI=1S/C12H14O2/c13-12(14)11-7-6-10(8-11)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	6.96E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50293437 (3-Phenylcyclopentanecarboxylic acid | CHEMBL554283) Show SMILES OC(=O)C1CCC(C1)c1ccccc1 Show InChI InChI=1S/C12H14O2/c13-12(14)11-7-6-10(8-11)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	9.86E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair