Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50199768'   

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))	BDBM50199768 ((S)-3-((4S,7S,11aS,Z)-7-(isoquinoline-1-carboxamid...) Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1COC[C@@H]2C\C=C/C[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12)C=O |c:14| Show InChI InChI=1S/C25H26N4O7/c30-12-16(11-21(31)32)27-23(33)20-14-36-13-17-6-2-4-8-19(25(35)29(17)20)28-24(34)22-18-7-3-1-5-15(18)9-10-26-22/h1-5,7,9-10,12,16-17,19-20H,6,8,11,13-14H2,(H,27,33)(H,28,34)(H,31,32)/b4-2-/t16-,17-,19-,20-/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	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Procter & Gamble Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of ICE				Bioorg Med Chem 15: 1311-22 (2007) Article DOI: 10.1016/j.bmc.2006.11.011 BindingDB Entry DOI: 10.7270/Q2GF0T5M
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