Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM12064'   

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))	BDBM12064 ((3S)-3-({2-[3-methyl-4-(propan-2-yl)phenoxy]benzen...) Show SMILES CC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@@H](CC(O)=O)C=O)cc1C |r| Show InChI InChI=1S/C20H23NO6S/c1-13(2)17-9-8-16(10-14(17)3)27-18-6-4-5-7-19(18)28(25,26)21-15(12-22)11-20(23)24/h4-10,12-13,15,21H,11H2,1-3H3,(H,23,24)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	110	-41.3	n/a	n/a	n/a	n/a	n/a	7.0	37
Pfizer					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...				Bioorg Med Chem Lett 11: 2779-82 (2001) Article DOI: 10.1016/s0960-894x(01)00573-x BindingDB Entry DOI: 10.7270/Q26W9896
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