Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 558.5 BDBM50171126

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))	BDBM50171126 (CHEMBL370395 | Naphthalene-2-carboxylic acid {(S)-...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCCN(C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)C(=O)c1ccccc1 Show InChI InChI=1S/C30H30N4O7/c35-25(31-23-16-26(36)41-30(23)40)18-34-14-6-13-33(28(38)20-8-2-1-3-9-20)17-24(29(34)39)32-27(37)22-12-11-19-7-4-5-10-21(19)15-22/h1-5,7-12,15,23-24,30,40H,6,13-14,16-18H2,(H,31,35)(H,32,37)/t23-,24-,30?/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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Procter& Gamble Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of caspase 3 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C				Bioorg Med Chem Lett 15: 4291-4 (2005) Article DOI: 10.1016/j.bmcl.2005.06.050 BindingDB Entry DOI: 10.7270/Q2J103ZQ
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50171126 (CHEMBL370395 | Naphthalene-2-carboxylic acid {(S)-...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCCN(C[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)C(=O)c1ccccc1 Show InChI InChI=1S/C30H30N4O7/c35-25(31-23-16-26(36)41-30(23)40)18-34-14-6-13-33(28(38)20-8-2-1-3-9-20)17-24(29(34)39)32-27(37)22-12-11-19-7-4-5-10-21(19)15-22/h1-5,7-12,15,23-24,30,40H,6,13-14,16-18H2,(H,31,35)(H,32,37)/t23-,24-,30?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Procter& Gamble Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of caspase 8 using fluorogenic substrate and BMG Fluostar plate reader for 30 min at 37 degree C				Bioorg Med Chem Lett 15: 4291-4 (2005) Article DOI: 10.1016/j.bmcl.2005.06.050 BindingDB Entry DOI: 10.7270/Q2J103ZQ
					More data for this Ligand-Target Pair