Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50176518'   

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))	BDBM50176518 ((S)-4-oxo-3-(4-(4-(quinoxalin-2-ylamino)benzamido)...) Show SMILES OC(=O)C[C@H](NC(=O)CCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C=O Show InChI InChI=1S/C23H23N5O5/c29-14-17(12-22(31)32)27-21(30)6-3-11-24-23(33)15-7-9-16(10-8-15)26-20-13-25-18-4-1-2-5-19(18)28-20/h1-2,4-5,7-10,13-14,17H,3,6,11-12H2,(H,24,33)(H,26,28)(H,27,30)(H,31,32)/t17-/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 PubMed	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sunesis Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase 1				Bioorg Med Chem Lett 16: 559-62 (2005) Article DOI: 10.1016/j.bmcl.2005.10.048 BindingDB Entry DOI: 10.7270/Q2251HRD
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