BDBM10055 (2R,15S)-2-[2-(acetylsulfanyl)ethyl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),6-diene-5,14-dione::3,17-Dioxo-19-[(acetylthio)methyl]androsta-4,9(11)-diene::RU54115 Analog 13

SMILES: CC(=O)SCC[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CC=C21

InChI Key: InChIKey=IHMMUJMBXWPHDJ-GHZCZGOHSA-N

Data: 1 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 10055   

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
Cytochrome P450 19A1 (Homo sapiens (Human))	BDBM10055 ((2R,15S)-2-[2-(acetylsulfanyl)ethyl]-15-methyltetr...) Show SMILES CC(=O)SCC[C@]12CCC(=O)C=C1CCC1C3CCC(=O)[C@@]3(C)CC=C21 |r,c:11,t:26| Show InChI InChI=1S/C22H28O3S/c1-14(23)26-12-11-22-10-7-16(24)13-15(22)3-4-17-18-5-6-20(25)21(18,2)9-8-19(17)22/h8,13,17-18H,3-7,9-12H2,1-2H3/t17?,18?,21-,22+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	7.2	37
Centre de Recherche de Roussel Uclaf					Assay Description The enzyme activity was assayed by measuring the formation of tritiated water from [1beta, 2beta-3H ]androstenedione in the presence of increasing co...				J Med Chem 39: 757-72 (1996) Article DOI: 10.1021/jm950539l BindingDB Entry DOI: 10.7270/Q28C9TGH
					More data for this Ligand-Target Pair