BDBM2566 3-benzyl-4-hydroxy-2H-chromen-2-one::4-hydroxy-coumarin 8::JMC527142 Compound 27

SMILES: Oc1c(Cc2ccccc2)c(=O)oc2ccccc12

InChI Key: InChIKey=AEIVRFFWQSJCAR-UHFFFAOYSA-N

Data: 3 IC50

PDB links: 7 PDB IDs contain this monomer as substructures. 7 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 3 hits for monomerid = 2566   

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)	BDBM2566 (3-benzyl-4-hydroxy-2H-chromen-2-one | 4-hydroxy-co...) Show SMILES Oc1c(Cc2ccccc2)c(=O)oc2ccccc12 Show InChI InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+5	n/a	n/a	n/a	n/a	4.7	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 4: 1401-10 (1996) Article DOI: 10.1016/j.bmcl.2004.12.068 BindingDB Entry DOI: 10.7270/Q2PZ571Q
					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM2566 (3-benzyl-4-hydroxy-2H-chromen-2-one | 4-hydroxy-co...) Show SMILES Oc1c(Cc2ccccc2)c(=O)oc2ccccc12 Show InChI InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	144	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair				3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM2566 (3-benzyl-4-hydroxy-2H-chromen-2-one | 4-hydroxy-co...) Show SMILES Oc1c(Cc2ccccc2)c(=O)oc2ccccc12 Show InChI InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	7.5	25
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
					More data for this Ligand-Target Pair				3D Structure (docked)