Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 354.3 BDBM50435985

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))	BDBM50435985 (CHEMBL2391853) Show SMILES COC[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1)OC |r| Show InChI InChI=1S/C15H18N2O6S/c1-22-8-9-5-10(23-2)7-17(9)24(20,21)11-3-4-13-12(6-11)14(18)15(19)16-13/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,16,18,19)/t9-,10-/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))	BDBM50435985 (CHEMBL2391853) Show SMILES COC[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1)OC |r| Show InChI InChI=1S/C15H18N2O6S/c1-22-8-9-5-10(23-2)7-17(9)24(20,21)11-3-4-13-12(6-11)14(18)15(19)16-13/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,16,18,19)/t9-,10-/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