BDBM9999 (2S,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-one::Hydroxylated 3-Deoxy C19 Steroid 7

SMILES: C[C@]12CCC3C(CC=C4CCCC[C@]34CO)C1CCC2=O

InChI Key: InChIKey=VHEGBHRCHSDJHJ-CXOXHQNKSA-N

Data: 1 KI  1 IC50

PDB links: 6 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

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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 = 9999   

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))	BDBM9999 ((2S,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7...) Show SMILES C[C@]12CCC3C(CC=C4CCCC[C@]34CO)C1CCC2=O |r,t:7| Show InChI InChI=1S/C19H28O2/c1-18-11-9-16-14(15(18)7-8-17(18)21)6-5-13-4-2-3-10-19(13,16)12-20/h5,14-16,20H,2-4,6-12H2,1H3/t14?,15?,16?,18-,19+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.00E+3	-8.51	6.90E+3	n/a	n/a	n/a	n/a	7.5	37
Tohoku Pharmaceutical University					Assay Description The enzyme activity was assayed by measuring the 3H-labeled H2O formed from [1beta-3H] Androstenedione during aromatization. After incubation, the re...				J Med Chem 44: 4277-83 (2001) Article DOI: 10.1021/jm010282t BindingDB Entry DOI: 10.7270/Q2SB43ZH
					More data for this Ligand-Target Pair