Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-7' and Ligand = 'BDBM50200312'   

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))	BDBM50200312 ((S)-1-(4-(2-(4-methylphenylsulfonyloxy)ethoxy)benz...) Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(OCCOS(=O)(=O)c4ccc(C)cc4)cc3)C(=O)C(=O)c2c1 Show InChI InChI=1S/C30H32N2O9S2/c1-21-5-11-25(12-6-21)43(37,38)41-17-16-40-24-9-7-22(8-10-24)19-31-28-14-13-26(18-27(28)29(33)30(31)34)42(35,36)32-15-3-4-23(32)20-39-2/h5-14,18,23H,3-4,15-17,19-20H2,1-2H3/t23-/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	13.8	n/a	n/a	n/a	n/a	n/a	n/a
University Hospital of the Westfälische Wilhelms-Universität Curated by ChEMBL					Assay Description Inhibition of caspase 7				J Med Chem 49: 6704-15 (2006) Article DOI: 10.1021/jm051217c BindingDB Entry DOI: 10.7270/Q2513XV1
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