Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50072047'   

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 (Mus musculus)	BDBM50072047 (4-(2-Acetylamino-3-carboxy-propionylamino)-4-[1-((...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C20H30N4O11/c1-8(2)16(19(33)23-12-7-15(30)35-20(12)34)24-17(31)10(4-5-13(26)27)22-18(32)11(6-14(28)29)21-9(3)25/h8,10-12,16,20,34H,4-7H2,1-3H3,(H,21,25)(H,22,32)(H,23,33)(H,24,31)(H,26,27)(H,28,29)/t10-,11-,12-,16-,20?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.20	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
Caspase-1 (Homo sapiens (Human))	BDBM50072047 (4-(2-Acetylamino-3-carboxy-propionylamino)-4-[1-((...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C20H30N4O11/c1-8(2)16(19(33)23-12-7-15(30)35-20(12)34)24-17(31)10(4-5-13(26)27)22-18(32)11(6-14(28)29)21-9(3)25/h8,10-12,16,20,34H,4-7H2,1-3H3,(H,21,25)(H,22,32)(H,23,33)(H,24,31)(H,26,27)(H,28,29)/t10-,11-,12-,16-,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	PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory concentration of compound required against Caspase-1 enzyme compared to acylated dipeptides				Bioorg Med Chem Lett 12: 2973-5 (2002) BindingDB Entry DOI: 10.7270/Q24M93VX
					More data for this Ligand-Target Pair