Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50289398'   

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))	BDBM50289398 (CHEMBL553107 | Peptidic phenyl ketoether analogue) Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NC(CC(O)=O)C(=O)COc1ccccc1 Show InChI InChI=1S/C32H35N3O7/c1-20(2)29(34-30(39)23-15-14-21-9-6-7-10-22(21)17-23)32(41)35-16-8-13-26(35)31(40)33-25(18-28(37)38)27(36)19-42-24-11-4-3-5-12-24/h3-7,9-12,14-15,17,20,25-26,29H,8,13,16,18-19H2,1-2H3,(H,33,40)(H,34,39)(H,37,38)/t25?,26-,29-/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	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Reversible inhibition of recombinant human IL-1 beta converting enzyme.				Bioorg Med Chem Lett 7: 1337-1342 (1997) Article DOI: 10.1016/S0960-894X(97)00220-5 BindingDB Entry DOI: 10.7270/Q2DN452C
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