Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50199754'   

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))	BDBM50199754 (CHEMBL244229 | N-((S,E)-6-(benzylthiomethyl)-1-(2-...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CC(CSCc2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O |w:1.0,c:24| Show InChI InChI=1S/C31H31N3O6S/c35-27(32-26-15-28(36)40-31(26)39)17-34-16-21(19-41-18-20-6-2-1-3-7-20)10-13-25(30(34)38)33-29(37)24-12-11-22-8-4-5-9-23(22)14-24/h1-12,14,25-26,31,39H,13,15-19H2,(H,32,35)(H,33,37)/t25-,26-,31?/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	8	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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