BDBM1502 4-Cyano-N-[3-[1-(5,6,7,8,9,10-hexahydro-4-hydroxy-2-oxo-2H-cycloocta[b]pyran-3-yl)propyl]butyl]benzenesulfonamide::4-cyano-N-[3-(1-{4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl}butyl)phenyl]benzene-1-sulfonamide::Sulfonamide-Substituted Cyclooctylpyranone deriv. 44b

SMILES: CCCC(c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1)c1c(O)c2CCCCCCc2oc1=O

InChI Key: InChIKey=RKKXLJSFTPRDSM-UHFFFAOYSA-N

Data: 1 KI

PDB links: 1 PDB ID contains this monomer as substructures. 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 = 1502   

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)	BDBM1502 (4-Cyano-N-[3-[1-(5,6,7,8,9,10-hexahydro-4-hydroxy-...) Show SMILES CCCC(c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1)c1c(O)c2CCCCCCc2oc1=O Show InChI InChI=1S/C28H30N2O5S/c1-2-8-23(26-27(31)24-11-5-3-4-6-12-25(24)35-28(26)32)20-9-7-10-21(17-20)30-36(33,34)22-15-13-19(18-29)14-16-22/h7,9-10,13-17,23,30-31H,2-6,8,11-12H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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 40: 1149-64 (1997) Article DOI: 10.1021/jm960441m BindingDB Entry DOI: 10.7270/Q2736P28
					More data for this Ligand-Target Pair