BDBM254815 US9487554, 2

SMILES: CN(CCC(O)=O)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1

InChI Key: InChIKey=JFRWOHRGXFCADF-XVTSZCMISA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 254815   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
GST-Aldo-keto reductase family 1 member C3 (AKR1C3) (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 UniProtKB/TrEMBL 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
Cytochrome P450 17A1 (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 Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.00E+5	n/a	n/a	n/a	n/a	7.4	n/a
Bayer Intellectual Property GmbH; Bayer Pharma Aktiengesellschaft US Patent					Assay Description The inhibition of CYP17A1 by the test compounds was evaluated using a recombinant enzyme. Human CYP17A1 was expressed in E. coli (Ehmer, P. B. et al....				US Patent US9487554 (2016) BindingDB Entry DOI: 10.7270/Q2KK99Q9
					More data for this Ligand-Target Pair
GST-Aldo-keto reductase family 1 member C3 (AKR1C3) (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 UniProtKB/TrEMBL 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