Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50176503'   

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))	BDBM50176503 ((S)-4-oxo-3-((1r,4S)-4-((4-(quinoxalin-2-ylamino)b...) Show SMILES OC(=O)C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)CC1)C=O |wU:8.7,wD:4.4,11.11,(19.27,-37.83,;19.31,-36.28,;20.68,-35.56,;18.01,-35.47,;18.06,-33.93,;16.75,-33.12,;15.39,-33.84,;15.34,-35.38,;14.06,-33.08,;12.72,-33.85,;11.39,-33.09,;11.39,-31.56,;10.05,-30.79,;8.71,-31.88,;7.37,-31.11,;7.36,-29.57,;6.04,-31.89,;6.04,-33.43,;4.71,-34.21,;3.38,-33.43,;2.05,-34.21,;.71,-33.44,;.71,-31.89,;-.63,-31.13,;-1.96,-31.91,;-3.29,-31.14,;-4.62,-31.91,;-4.62,-33.46,;-3.29,-34.23,;-1.96,-33.45,;-.62,-34.22,;3.37,-31.9,;4.69,-31.13,;12.72,-30.77,;14.05,-31.54,;19.42,-33.21,;20.72,-34.02,)| Show InChI InChI=1S/C27H29N5O5/c33-16-21(13-25(34)35)31-27(37)19-7-5-17(6-8-19)14-29-26(36)18-9-11-20(12-10-18)30-24-15-28-22-3-1-2-4-23(22)32-24/h1-4,9-12,15-17,19,21H,5-8,13-14H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t17-,19-,21-/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	1.95E+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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