Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50290009'   

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))	BDBM50290009 ((S)-3-(2-{3-[2-Acetylamino-2-(4-hydroxy-phenyl)-ac...) Show SMILES CC(=O)NC(C(=O)Nc1ccc(Cc2ccccc2)n(CC(=O)N[C@@H](CC(O)=O)C=O)c1=O)c1ccc(O)cc1 Show InChI InChI=1S/C28H28N4O8/c1-17(34)29-26(19-7-10-22(35)11-8-19)27(39)31-23-12-9-21(13-18-5-3-2-4-6-18)32(28(23)40)15-24(36)30-20(16-33)14-25(37)38/h2-12,16,20,26,35H,13-15H2,1H3,(H,29,34)(H,30,36)(H,31,39)(H,37,38)/t20-,26?/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	54	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
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