BDBM2178 (3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-6-isobutyl-5,6-dihydro-pyran-2-one::3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)-5,6-dihydro-2H-pyran-2-one::PD 178390 Analog 17

SMILES: CC(C)CC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1

InChI Key: InChIKey=HHBCBIIVYZIEHQ-UHFFFAOYSA-N

Data: 1 IC50

PDB links: 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

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 = 2178   

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
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM2178 ((3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsu...) Show SMILES CC(C)CC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(CO)cc2C(C)(C)C)C(=O)O1 Show InChI InChI=1S/C29H38O5S/c1-18(2)15-29(12-11-20-7-9-22(31)10-8-20)16-24(32)26(27(33)34-29)35-25-13-19(3)21(17-30)14-23(25)28(4,5)6/h7-10,13-14,18,26,30-31H,11-12,15-17H2,1-6H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	6.2	37
Parke-Davis Pharmaceutical Research					Assay Description For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...				Bioorg Med Chem 7: 2775-800 (1999) Article DOI: 10.1016/s0968-0896(99)00215-1 BindingDB Entry DOI: 10.7270/Q21C1V2B
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