Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 448.4 BDBM50435978

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))	BDBM50435978 (CHEMBL2391860) Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1C[C@@H](C[C@H]1COC)C(F)(F)F |r| Show InChI InChI=1S/C19H23F3N2O5S/c1-3-4-7-23-16-6-5-14(9-15(16)17(25)18(23)26)30(27,28)24-10-12(19(20,21)22)8-13(24)11-29-2/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3/t12-,13+/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	1.81E+4	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))	BDBM50435978 (CHEMBL2391860) Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1C[C@@H](C[C@H]1COC)C(F)(F)F |r| Show InChI InChI=1S/C19H23F3N2O5S/c1-3-4-7-23-16-6-5-14(9-15(16)17(25)18(23)26)30(27,28)24-10-12(19(20,21)22)8-13(24)11-29-2/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3/t12-,13+/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	5.27E+4	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