BDBM781 4-hydroxy-3-(1-phenylethyl)-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one::Cyclooctylpyranone 6

SMILES: CC(c1ccccc1)c1c(O)c2CCCCCCc2oc1=O

InChI Key: InChIKey=NGTPYSMBKIFYEF-UHFFFAOYSA-N

Data: 1 Other

PDB links: 3 PDB IDs contain this monomer as substructures. 3 PDB IDs contain 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 = 781   

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)	BDBM781 (4-hydroxy-3-(1-phenylethyl)-2H,5H,6H,7H,8H,9H,10H-...) Show SMILES CC(c1ccccc1)c1c(O)c2CCCCCCc2oc1=O Show InChI InChI=1S/C19H22O3/c1-13(14-9-5-4-6-10-14)17-18(20)15-11-7-2-3-8-12-16(15)22-19(17)21/h4-6,9-10,13,20H,2-3,7-8,11-12H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	5.0	22
Upjohn					Assay Description HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...				J Med Chem 38: 1884-91 (1995) Article DOI: 10.1021/jm00011a008 BindingDB Entry DOI: 10.7270/Q2Q81B80
					More data for this Ligand-Target Pair