Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50072053'   

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 (Mus musculus)	BDBM50072053 ((S)-2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propiony...) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H32N4O8/c1-11(2)19(22(33)24-12(3)20(31)26-17-10-18(30)35-23(17)34)27-21(32)16(25-13(4)28)9-14-5-7-15(29)8-6-14/h5-8,11-12,16-17,19,23,29,34H,9-10H2,1-4H3,(H,24,33)(H,25,28)(H,26,31)(H,27,32)/t12-,16-,17-,19-,23?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
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