Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 410.4 BDBM50435987

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-7 (Homo sapiens (Human))	BDBM50435987 (CHEMBL2391851) Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1C[C@@H](C[C@H]1COC)OC |r| Show InChI InChI=1S/C19H26N2O6S/c1-4-5-8-20-17-7-6-15(10-16(17)18(22)19(20)23)28(24,25)21-11-14(27-3)9-13(21)12-26-2/h6-7,10,13-14H,4-5,8-9,11-12H2,1-3H3/t13-,14+/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	2.64E+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
Caspase-3 (Homo sapiens (Human))	BDBM50435987 (CHEMBL2391851) Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1C[C@@H](C[C@H]1COC)OC |r| Show InChI InChI=1S/C19H26N2O6S/c1-4-5-8-20-17-7-6-15(10-16(17)18(22)19(20)23)28(24,25)21-11-14(27-3)9-13(21)12-26-2/h6-7,10,13-14H,4-5,8-9,11-12H2,1-3H3/t13-,14+/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	2.85E+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