BDBM50078091 CHEMBL284341::N-[5-tert-Butyl-4-(4-hydroxy-6-isopropyl-2-oxo-6-phenethyl-5,6-dihydro-2H-pyran-3-ylsulfanyl)-2-methyl-phenyl]-4-cyano-benzamide

SMILES: CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NC(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1

InChI Key: InChIKey=VESRKWQCAVCQOL-UHFFFAOYSA-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 = 50078091   

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
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM50078091 (CHEMBL284341 | N-[5-tert-Butyl-4-(4-hydroxy-6-isop...) Show SMILES CC(C)C1(CCc2ccccc2)CC(=O)C(Sc2cc(C)c(NC(=O)c3ccc(cc3)C#N)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C35H38N2O4S/c1-22(2)35(17-16-24-10-8-7-9-11-24)20-29(38)31(33(40)41-35)42-30-18-23(3)28(19-27(30)34(4,5)6)37-32(39)26-14-12-25(21-36)13-15-26/h7-15,18-19,22,31H,16-17,20H2,1-6H3,(H,37,39)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	6.2	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description In vitro binding affinity against HIV protease at pH 6.2.				Bioorg Med Chem Lett 9: 1481-6 (1999) BindingDB Entry DOI: 10.7270/Q2668CC2
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