BDBM782 4-hydroxy-3-(1-phenylpropyl)-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one::5,6,7,8,9,10-Hexahydro-4-hydroxy-3-( 1-phenylpropyl).W-cycloocta[b]pyran-2-one::CHEMBL275899::Cyclooctylpyranone 4d

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

InChI Key: InChIKey=UXCLJNSXDNCIIT-UHFFFAOYSA-N

Data: 2 KI

PDB links: 1 PDB ID matches this monomer. 2 PDB IDs contain this monomer as substructures. 2 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 2 hits for monomerid = 782   

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)	BDBM782 (4-hydroxy-3-(1-phenylpropyl)-2H,5H,6H,7H,8H,9H,10H...) Show SMILES CCC(c1ccccc1)c1c(O)c2CCCCCCc2oc1=O Show InChI InChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmacia and Upjohn Curated by ChEMBL					Assay Description Binding affinity of the compound towards HIV protease was determined				J Med Chem 39: 4125-30 (1996) Article DOI: 10.1021/jm960296c BindingDB Entry DOI: 10.7270/Q2KH0MFB
					More data for this Ligand-Target Pair
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM782 (4-hydroxy-3-(1-phenylpropyl)-2H,5H,6H,7H,8H,9H,10H...) Show SMILES CCC(c1ccccc1)c1c(O)c2CCCCCCc2oc1=O Show InChI InChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	75	-9.62	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