Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 392.3 BDBM50435979

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))	BDBM50435979 (CHEMBL2391859) Show SMILES COC[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1)C(F)(F)F |r| Show InChI InChI=1S/C15H15F3N2O5S/c1-25-7-9-4-8(15(16,17)18)6-20(9)26(23,24)10-2-3-12-11(5-10)13(21)14(22)19-12/h2-3,5,8-9H,4,6-7H2,1H3,(H,19,21,22)/t8-,9+/m1/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))	BDBM50435979 (CHEMBL2391859) Show SMILES COC[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1)C(F)(F)F |r| Show InChI InChI=1S/C15H15F3N2O5S/c1-25-7-9-4-8(15(16,17)18)6-20(9)26(23,24)10-2-3-12-11(5-10)13(21)14(22)19-12/h2-3,5,8-9H,4,6-7H2,1H3,(H,19,21,22)/t8-,9+/m1/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