Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 572.6 BDBM50435980

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))	BDBM50435980 (CHEMBL2391858) Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1C[C@H](C[C@H]1COC)OCCOCCOCCOCCO |r| Show InChI InChI=1S/C26H40N2O10S/c1-3-4-7-27-24-6-5-22(17-23(24)25(30)26(27)31)39(32,33)28-18-21(16-20(28)19-34-2)38-15-14-37-13-12-36-11-10-35-9-8-29/h5-6,17,20-21,29H,3-4,7-16,18-19H2,1-2H3/t20-,21-/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))	BDBM50435980 (CHEMBL2391858) Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1C[C@H](C[C@H]1COC)OCCOCCOCCOCCO |r| Show InChI InChI=1S/C26H40N2O10S/c1-3-4-7-27-24-6-5-22(17-23(24)25(30)26(27)31)39(32,33)28-18-21(16-20(28)19-34-2)38-15-14-37-13-12-36-11-10-35-9-8-29/h5-6,17,20-21,29H,3-4,7-16,18-19H2,1-2H3/t20-,21-/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