BDBM50460284 CHEMBL4228396

SMILES: COc1cc2ccc(Br)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2OCCOc12

InChI Key: InChIKey=AVODEQCXJYMYNP-XLJNKUFUSA-N

Data: 1 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 1 hit for monomerid = 50460284   

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 3A4 (Homo sapiens (Human))	BDBM50460284 (CHEMBL4228396) Show SMILES COc1cc2ccc(Br)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2OCCOc12 |r| Show InChI InChI=1S/C32H34BrNO4/c1-21-7-5-8-23(17-21)30(26-19-24-18-25(33)12-11-22(24)20-29(26)36-4)32(35,13-14-34(2)3)27-9-6-10-28-31(27)38-16-15-37-28/h5-12,17-20,30,35H,13-16H2,1-4H3/t30-,32-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes after 20 mins				Bioorg Med Chem 26: 1797-1809 (2018) Article DOI: 10.1016/j.bmc.2018.02.026 BindingDB Entry DOI: 10.7270/Q2TQ645G
					More data for this Ligand-Target Pair