BDBM9945 (8S)-8-hexyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,14-dione::6-Alkyl 1,4-Diene Steroid 3f

SMILES: CCCCCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)C=CC(=O)C=C12

InChI Key: InChIKey=TWSVBZORGBDMKX-NNFASVCWSA-N

Data: 1 KI  1 IC50

PDB links: 1 PDB ID contains 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 = 9945   

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))	BDBM9945 ((8S)-8-hexyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}...) Show SMILES CCCCCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)C=CC(=O)C=C12 |r,c:23,t:27| Show InChI InChI=1S/C25H36O2/c1-4-5-6-7-8-17-15-19-20-9-10-23(27)25(20,3)14-12-21(19)24(2)13-11-18(26)16-22(17)24/h11,13,16-17,19-21H,4-10,12,14-15H2,1-3H3/t17-,19?,20?,21?,24?,25?/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	25	-10.8	280	n/a	n/a	n/a	n/a	7.5	37
Tohoku College of Pharmacy					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 39: 1033-8 (1996) Article DOI: 10.1021/jm950720u BindingDB Entry DOI: 10.7270/Q21V5C6P
					More data for this Ligand-Target Pair