Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 516.5 BDBM50435982

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))	BDBM50435982 (CHEMBL2391856) Show SMILES COC[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1)OCCOCCOCCOCCO |r| Show InChI InChI=1S/C22H32N2O10S/c1-30-15-16-12-17(34-11-10-33-9-8-32-7-6-31-5-4-25)14-24(16)35(28,29)18-2-3-20-19(13-18)21(26)22(27)23-20/h2-3,13,16-17,25H,4-12,14-15H2,1H3,(H,23,26,27)/t16-,17+/m0/s1	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))	BDBM50435982 (CHEMBL2391856) Show SMILES COC[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1)OCCOCCOCCOCCO |r| Show InChI InChI=1S/C22H32N2O10S/c1-30-15-16-12-17(34-11-10-33-9-8-32-7-6-31-5-4-25)14-24(16)35(28,29)18-2-3-20-19(13-18)21(26)22(27)23-20/h2-3,13,16-17,25H,4-12,14-15H2,1H3,(H,23,26,27)/t16-,17+/m0/s1	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