BDBM50460275 CHEMBL4228918

SMILES: COc1cc2ccc(cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2OCOc12)C#N

InChI Key: InChIKey=XBKFAMWQQPQNSA-XLJNKUFUSA-N

Data: 2 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 2 hits for monomerid = 50460275   

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))	BDBM50460275 (CHEMBL4228918) Show SMILES COc1cc2ccc(cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2OCOc12)C#N |r| Show InChI InChI=1S/C32H32N2O4/c1-21-7-5-8-24(15-21)30(26-17-25-16-22(19-33)11-12-23(25)18-29(26)36-4)32(35,13-14-34(2)3)27-9-6-10-28-31(27)38-20-37-28/h5-12,15-18,30,35H,13-14,20H2,1-4H3/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
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50460275 (CHEMBL4228918) Show SMILES COc1cc2ccc(cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2OCOc12)C#N |r| Show InChI InChI=1S/C32H32N2O4/c1-21-7-5-8-24(15-21)30(26-17-25-16-22(19-33)11-12-23(25)18-29(26)36-4)32(35,13-14-34(2)3)27-9-6-10-28-31(27)38-20-37-28/h5-12,15-18,30,35H,13-14,20H2,1-4H3/t30-,32-/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human ERG by patch clamp assay				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