Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50039183   

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 B1 [K65Q] (Bos taurus (Cattle))	BDBM16312 ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...) Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 |r| Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine lens aldose reductase				Bioorg Med Chem 18: 4049-55 (2010) Article DOI: 10.1016/j.bmc.2010.04.016 BindingDB Entry DOI: 10.7270/Q2RN38VN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50320782 ((Z)-5-[(4-Hydroxyphenyl)methylidene]-3-(3,3,3-trif...) Show SMILES Oc1ccc(\C=C2/SC(=O)N(CC(=O)C(F)(F)F)C2=O)cc1 Show InChI InChI=1S/C13H8F3NO4S/c14-13(15,16)10(19)6-17-11(20)9(22-12(17)21)5-7-1-3-8(18)4-2-7/h1-5,18H,6H2/b9-5-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine lens aldose reductase				Bioorg Med Chem 18: 4049-55 (2010) Article DOI: 10.1016/j.bmc.2010.04.016 BindingDB Entry DOI: 10.7270/Q2RN38VN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50320788 ((Z)-5-(4-hydroxybenzylidene)-3-(3,3,3-trifluoro-2,...) Show SMILES Oc1ccc(\C=C2/SC(=O)N(CC(O)(O)C(F)(F)F)C2=O)cc1 Show InChI InChI=1S/C13H10F3NO5S/c14-13(15,16)12(21,22)6-17-10(19)9(23-11(17)20)5-7-1-3-8(18)4-2-7/h1-5,18,21-22H,6H2/b9-5-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine lens aldose reductase				Bioorg Med Chem 18: 4049-55 (2010) Article DOI: 10.1016/j.bmc.2010.04.016 BindingDB Entry DOI: 10.7270/Q2RN38VN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50320783 ((Z)-5-(4-phenoxybenzylidene)-3-(3,3,3-trifluoro-2,...) Show SMILES OC(O)(CN1C(=O)S\C(=C/c2ccc(Oc3ccccc3)cc2)C1=O)C(F)(F)F Show InChI InChI=1S/C19H14F3NO5S/c20-19(21,22)18(26,27)11-23-16(24)15(29-17(23)25)10-12-6-8-14(9-7-12)28-13-4-2-1-3-5-13/h1-10,26-27H,11H2/b15-10-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine lens aldose reductase				Bioorg Med Chem 18: 4049-55 (2010) Article DOI: 10.1016/j.bmc.2010.04.016 BindingDB Entry DOI: 10.7270/Q2RN38VN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50320777 ((Z)-5-[(4-Phenoxyphenyl)methylidene]-3-(3,3,3-trif...) Show SMILES FC(F)(F)C(=O)CN1C(=O)S\C(=C/c2ccc(Oc3ccccc3)cc2)C1=O Show InChI InChI=1S/C19H12F3NO4S/c20-19(21,22)16(24)11-23-17(25)15(28-18(23)26)10-12-6-8-14(9-7-12)27-13-4-2-1-3-5-13/h1-10H,11H2/b15-10-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine lens aldose reductase				Bioorg Med Chem 18: 4049-55 (2010) Article DOI: 10.1016/j.bmc.2010.04.016 BindingDB Entry DOI: 10.7270/Q2RN38VN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50320784 ((Z)-5-(4-(benzyloxy)benzylidene)-3-(3,3,3-trifluor...) Show SMILES OC(O)(CN1C(=O)S\C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)C(F)(F)F Show InChI InChI=1S/C20H16F3NO5S/c21-20(22,23)19(27,28)12-24-17(25)16(30-18(24)26)10-13-6-8-15(9-7-13)29-11-14-4-2-1-3-5-14/h1-10,27-28H,11-12H2/b16-10-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine lens aldose reductase				Bioorg Med Chem 18: 4049-55 (2010) Article DOI: 10.1016/j.bmc.2010.04.016 BindingDB Entry DOI: 10.7270/Q2RN38VN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50320778 ((Z)-5-[(4-Benzyloxyphenyl)methylidene]-3-(3,3,3-tr...) Show SMILES FC(F)(F)C(=O)CN1C(=O)S\C(=C/c2ccc(OCc3ccccc3)cc2)C1=O Show InChI InChI=1S/C20H14F3NO4S/c21-20(22,23)17(25)11-24-18(26)16(29-19(24)27)10-13-6-8-15(9-7-13)28-12-14-4-2-1-3-5-14/h1-10H,11-12H2/b16-10-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine lens aldose reductase				Bioorg Med Chem 18: 4049-55 (2010) Article DOI: 10.1016/j.bmc.2010.04.016 BindingDB Entry DOI: 10.7270/Q2RN38VN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50320781 ((Z)-5-[(3-Hydroxyphenyl)methylidene]-3-(3,3,3-trif...) Show SMILES Oc1cccc(\C=C2/SC(=O)N(CC(=O)C(F)(F)F)C2=O)c1 Show InChI InChI=1S/C13H8F3NO4S/c14-13(15,16)10(19)6-17-11(20)9(22-12(17)21)5-7-2-1-3-8(18)4-7/h1-5,18H,6H2/b9-5-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.23E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine lens aldose reductase				Bioorg Med Chem 18: 4049-55 (2010) Article DOI: 10.1016/j.bmc.2010.04.016 BindingDB Entry DOI: 10.7270/Q2RN38VN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50320787 ((Z)-5-(3-hydroxybenzylidene)-3-(3,3,3-trifluoro-2,...) Show SMILES Oc1cccc(\C=C2/SC(=O)N(CC(O)(O)C(F)(F)F)C2=O)c1 Show InChI InChI=1S/C13H10F3NO5S/c14-13(15,16)12(21,22)6-17-10(19)9(23-11(17)20)5-7-2-1-3-8(18)4-7/h1-5,18,21-22H,6H2/b9-5-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.23E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine lens aldose reductase				Bioorg Med Chem 18: 4049-55 (2010) Article DOI: 10.1016/j.bmc.2010.04.016 BindingDB Entry DOI: 10.7270/Q2RN38VN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50320780 ((Z)-5-[(4-Methoxyphenyl)methylidene]-3-(3,3,3-trif...) Show SMILES COc1ccc(\C=C2/SC(=O)N(CC(=O)C(F)(F)F)C2=O)cc1 Show InChI InChI=1S/C14H10F3NO4S/c1-22-9-4-2-8(3-5-9)6-10-12(20)18(13(21)23-10)7-11(19)14(15,16)17/h2-6H,7H2,1H3/b10-6-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.74E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine lens aldose reductase				Bioorg Med Chem 18: 4049-55 (2010) Article DOI: 10.1016/j.bmc.2010.04.016 BindingDB Entry DOI: 10.7270/Q2RN38VN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50320786 ((Z)-5-(4-methoxybenzylidene)-3-(3,3,3-trifluoro-2,...) Show SMILES COc1ccc(\C=C2/SC(=O)N(CC(O)(O)C(F)(F)F)C2=O)cc1 Show InChI InChI=1S/C14H12F3NO5S/c1-23-9-4-2-8(3-5-9)6-10-11(19)18(12(20)24-10)7-13(21,22)14(15,16)17/h2-6,21-22H,7H2,1H3/b10-6-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.74E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine lens aldose reductase				Bioorg Med Chem 18: 4049-55 (2010) Article DOI: 10.1016/j.bmc.2010.04.016 BindingDB Entry DOI: 10.7270/Q2RN38VN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50320785 ((Z)-5-(3-methoxybenzylidene)-3-(3,3,3-trifluoro-2,...) Show SMILES COc1cccc(\C=C2/SC(=O)N(CC(O)(O)C(F)(F)F)C2=O)c1 Show InChI InChI=1S/C14H12F3NO5S/c1-23-9-4-2-3-8(5-9)6-10-11(19)18(12(20)24-10)7-13(21,22)14(15,16)17/h2-6,21-22H,7H2,1H3/b10-6-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.33E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine lens aldose reductase				Bioorg Med Chem 18: 4049-55 (2010) Article DOI: 10.1016/j.bmc.2010.04.016 BindingDB Entry DOI: 10.7270/Q2RN38VN
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q] (Bos taurus (Cattle))	BDBM50320779 ((Z)-5-[(3-Methoxyphenyl)methylidene]-3-(3,3,3-trif...) Show SMILES COc1cccc(\C=C2/SC(=O)N(CC(=O)C(F)(F)F)C2=O)c1 Show InChI InChI=1S/C14H10F3NO4S/c1-22-9-4-2-3-8(5-9)6-10-12(20)18(13(21)23-10)7-11(19)14(15,16)17/h2-6H,7H2,1H3/b10-6-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.33E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of bovine lens aldose reductase				Bioorg Med Chem 18: 4049-55 (2010) Article DOI: 10.1016/j.bmc.2010.04.016 BindingDB Entry DOI: 10.7270/Q2RN38VN
					More data for this Ligand-Target Pair