Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 368.4 BDBM50435965

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))	BDBM50435965 (CHEMBL2391979) Show SMILES COC[C@@H]1CC[C@@H](COC)N1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C16H20N2O6S/c1-23-8-10-3-4-11(9-24-2)18(10)25(21,22)12-5-6-14-13(7-12)15(19)16(20)17-14/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,17,19,20)/t10-,11-/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))	BDBM50435965 (CHEMBL2391979) Show SMILES COC[C@@H]1CC[C@@H](COC)N1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1 |r| Show InChI InChI=1S/C16H20N2O6S/c1-23-8-10-3-4-11(9-24-2)18(10)25(21,22)12-5-6-14-13(7-12)15(19)16(20)17-14/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,17,19,20)/t10-,11-/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