Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50199759'   

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-1 (Homo sapiens (Human))	BDBM50199759 (CHEMBL411759 | N-((S,E)-1-(2-((3S)-2-hydroxy-5-oxo...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CC(CNS(=O)(=O)c2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O |w:1.0,c:26| Show InChI InChI=1S/C30H30N4O8S/c35-26(32-25-15-27(36)42-30(25)39)18-34-17-19(16-31-43(40,41)23-8-2-1-3-9-23)10-13-24(29(34)38)33-28(37)22-12-11-20-6-4-5-7-21(20)14-22/h1-12,14,24-25,30-31,39H,13,15-18H2,(H,32,35)(H,33,37)/t24-,25-,30?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Procter & Gamble Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of ICE				Bioorg Med Chem 15: 1311-22 (2007) Article DOI: 10.1016/j.bmc.2006.11.011 BindingDB Entry DOI: 10.7270/Q2GF0T5M
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