Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50160951'   

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))	BDBM50160951 ((S)-5-[(4-Benzyl-piperidin-1-ylmethyl)-amino]-3-(2...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1CCC(Cc2ccccc2)CC1)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C30H40N8O6/c1-3-25(38-14-11-32-28(30(38)43)33-17-24-20(2)35-44-36-24)29(42)34-23(16-27(40)41)26(39)18-31-19-37-12-9-22(10-13-37)15-21-7-5-4-6-8-21/h4-8,11,14,22-23,25,31H,3,9-10,12-13,15-19H2,1-2H3,(H,32,33)(H,34,42)(H,40,41)/t23-,25?/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	0.0470	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells				Bioorg Med Chem Lett 15: 1173-80 (2005) Article DOI: 10.1016/j.bmcl.2004.12.006 BindingDB Entry DOI: 10.7270/Q2D50MGS
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