Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 363.3 BDBM79434Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Caspase-7 (Homo sapiens (Human))	BDBM79434 ((2-oxidanylideneoxolan-3-yl) 2-(4-methoxyphenyl)qu...) Show SMILES COc1ccc(cc1)-c1cc(C(=O)OC2CCOC2=O)c2ccccc2n1 Show InChI InChI=1S/C21H17NO5/c1-25-14-8-6-13(7-9-14)18-12-16(15-4-2-3-5-17(15)22-18)20(23)27-19-10-11-26-21(19)24/h2-9,12,19H,10-11H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	>8.53E+4	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay					Assay Description Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q20V8B80
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM79434 ((2-oxidanylideneoxolan-3-yl) 2-(4-methoxyphenyl)qu...) Show SMILES COc1ccc(cc1)-c1cc(C(=O)OC2CCOC2=O)c2ccccc2n1 Show InChI InChI=1S/C21H17NO5/c1-25-14-8-6-13(7-9-14)18-12-16(15-4-2-3-5-17(15)22-18)20(23)27-19-10-11-26-21(19)24/h2-9,12,19H,10-11H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PCBioAssay	n/a	n/a	n/a	n/a	>8.53E+4	n/a	n/a	n/a	n/a
The Scripps Research Institute Molecular Screening Center Curated by PubChem BioAssay					Assay Description Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q24M9315
					More data for this Ligand-Target Pair