Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50176500'   

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))	BDBM50176500 ((3S)-4-oxo-3-(6-(4-(quinoxalin-2-ylamino)benzamido...) Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1cccs1)C=O Show InChI InChI=1S/C29H29N5O5S/c35-18-21(16-27(36)37)33-29(39)22(25-9-5-15-40-25)6-3-4-14-30-28(38)19-10-12-20(13-11-19)32-26-17-31-23-7-1-2-8-24(23)34-26/h1-2,5,7-13,15,17-18,21-22H,3-4,6,14,16H2,(H,30,38)(H,32,34)(H,33,39)(H,36,37)/t21-,22?/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	7	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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