Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50084658'   

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))	BDBM50084658 (3-(2-{3-[2-Acetylamino-3-(4-hydroxy-phenyl)-propio...) Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(Cc2ccccc2)n(CC(=O)N[C@@H](CC(O)=O)C=O)c1=O Show InChI InChI=1S/C29H30N4O8/c1-18(35)30-25(14-20-7-10-23(36)11-8-20)28(40)32-24-12-9-22(13-19-5-3-2-4-6-19)33(29(24)41)16-26(37)31-21(17-34)15-27(38)39/h2-12,17,21,25,36H,13-16H2,1H3,(H,30,35)(H,31,37)(H,32,40)(H,38,39)/t21-,25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	54	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Queensland Curated by ChEMBL					Assay Description The binding affinity against IL-1 beta converting enzyme				J Med Chem 43: 305-41 (2000) Checked by Author BindingDB Entry DOI: 10.7270/Q2JD4XH4
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