Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Aldo-keto reductase family 1 member C3/Glutathione S-transferase P' and Ligand = 'BDBM254815'   

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/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254815 (US9487554, 2) Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1 |r,c:20| Show InChI InChI=1S/C28H31FN2O3/c1-28-11-9-22-21-5-4-18(27(34)31(2)12-10-26(32)33)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(29)16-30-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,32,33)/t22-,23-,25+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3/Glutathione S-transferase P (Homo sapiens (Human))	BDBM254815 (US9487554, 2) Show SMILES CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1 |r,c:20| Show InChI InChI=1S/C28H31FN2O3/c1-28-11-9-22-21-5-4-18(27(34)31(2)12-10-26(32)33)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(29)16-30-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,32,33)/t22-,23-,25+,28-/m1/s1	PDB UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	7.0	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description Essentially, the enzyme activity is measured by quantification of the Coumberol from Coumberone (Halim, M., Yee, D. J., and Sames, D., J. AM. CHEM. S...				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair