Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50072046'   

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))	BDBM50072046 ((S)-3-Acetylamino-N-[(3R,6S,9aR)-3-((S)-2-hydroxy-...) Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CCC[C@H]2SC[C@H](N2C1=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H26N4O9S/c1-8(24)20-10(5-14(25)26)16(28)21-9-3-2-4-13-23(18(9)30)12(7-33-13)17(29)22-11-6-15(27)32-19(11)31/h9-13,19,31H,2-7H2,1H3,(H,20,24)(H,21,28)(H,22,29)(H,25,26)/t9-,10-,11-,12-,13+,19?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.04E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Queensland Curated by ChEMBL					Assay Description Inhibitory activity against IL-1 beta converting enzyme				J Med Chem 43: 305-41 (2000) Checked by Author BindingDB Entry DOI: 10.7270/Q2JD4XH4
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50072046 ((S)-3-Acetylamino-N-[(3R,6S,9aR)-3-((S)-2-hydroxy-...) Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CCC[C@H]2SC[C@H](N2C1=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H26N4O9S/c1-8(24)20-10(5-14(25)26)16(28)21-9-3-2-4-13-23(18(9)30)12(7-33-13)17(29)22-11-6-15(27)32-19(11)31/h9-13,19,31H,2-7H2,1H3,(H,20,24)(H,21,28)(H,22,29)(H,25,26)/t9-,10-,11-,12-,13+,19?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.04E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair