Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 355.4 BDBM50002362

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

Found 4 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-3 (Homo sapiens (Human))	BDBM50002362 (CHEMBL3233630) Show SMILES O=C(Nc1ccc(cc1)N1CCOCC1)n1sc2ccccc2c1=O Show InChI InChI=1S/C18H17N3O3S/c22-17-15-3-1-2-4-16(15)25-21(17)18(23)19-13-5-7-14(8-6-13)20-9-11-24-12-10-20/h1-8H,9-12H2,(H,19,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Tianjin University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase-3 using Ac-LDEVD-AMC as substrate after 10 mins by fluorescence assay				Bioorg Med Chem 22: 2416-26 (2014) Article DOI: 10.1016/j.bmc.2014.03.002 BindingDB Entry DOI: 10.7270/Q2J38V2W
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50002362 (CHEMBL3233630) Show SMILES O=C(Nc1ccc(cc1)N1CCOCC1)n1sc2ccccc2c1=O Show InChI InChI=1S/C18H17N3O3S/c22-17-15-3-1-2-4-16(15)25-21(17)18(23)19-13-5-7-14(8-6-13)20-9-11-24-12-10-20/h1-8H,9-12H2,(H,19,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	106	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay				Bioorg Med Chem 22: 6735-45 (2015) Article DOI: 10.1016/j.bmc.2014.11.005 BindingDB Entry DOI: 10.7270/Q2FQ9Z6K
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50002362 (CHEMBL3233630) Show SMILES O=C(Nc1ccc(cc1)N1CCOCC1)n1sc2ccccc2c1=O Show InChI InChI=1S/C18H17N3O3S/c22-17-15-3-1-2-4-16(15)25-21(17)18(23)19-13-5-7-14(8-6-13)20-9-11-24-12-10-20/h1-8H,9-12H2,(H,19,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	164	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay				Bioorg Med Chem 22: 6735-45 (2015) Article DOI: 10.1016/j.bmc.2014.11.005 BindingDB Entry DOI: 10.7270/Q2FQ9Z6K
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50002362 (CHEMBL3233630) Show SMILES O=C(Nc1ccc(cc1)N1CCOCC1)n1sc2ccccc2c1=O Show InChI InChI=1S/C18H17N3O3S/c22-17-15-3-1-2-4-16(15)25-21(17)18(23)19-13-5-7-14(8-6-13)20-9-11-24-12-10-20/h1-8H,9-12H2,(H,19,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	909	n/a	n/a	n/a	n/a	n/a	n/a
Tianjin University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate after 10 mins by fluorescence assay				Bioorg Med Chem 22: 2416-26 (2014) Article DOI: 10.1016/j.bmc.2014.03.002 BindingDB Entry DOI: 10.7270/Q2J38V2W
					More data for this Ligand-Target Pair