Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 424.5 BDBM50435967

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-3 (Homo sapiens (Human))	BDBM50435967 (CHEMBL2391977) Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1[C@@H](COC)CC[C@H]1COC |r| Show InChI InChI=1S/C20H28N2O6S/c1-4-5-10-21-18-9-8-16(11-17(18)19(23)20(21)24)29(25,26)22-14(12-27-2)6-7-15(22)13-28-3/h8-9,11,14-15H,4-7,10,12-13H2,1-3H3/t14-,15+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substra...				Eur J Med Chem 64: 562-78 (2013) Article DOI: 10.1016/j.ejmech.2013.04.011 BindingDB Entry DOI: 10.7270/Q27W6DKM
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50435967 (CHEMBL2391977) Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1[C@@H](COC)CC[C@H]1COC |r| Show InChI InChI=1S/C20H28N2O6S/c1-4-5-10-21-18-9-8-16(11-17(18)19(23)20(21)24)29(25,26)22-14(12-27-2)6-7-15(22)13-28-3/h8-9,11,14-15H,4-7,10,12-13H2,1-3H3/t14-,15+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Westf£lische Wilhelms-Universit£t M£nster Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substra...				Eur J Med Chem 64: 562-78 (2013) Article DOI: 10.1016/j.ejmech.2013.04.011 BindingDB Entry DOI: 10.7270/Q27W6DKM
					More data for this Ligand-Target Pair