BDBM50072049 CHEMBL420619::{(S)-1-[(S)-2-((S)-2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-piperidine-1-carbonyl]-2-methyl-propyl}-carbamic acid benzyl ester

SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O

InChI Key: InChIKey=DJZDZXBIMWDRNS-NWQJYFHISA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50072049   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Caspase-1 (Mus musculus)	BDBM50072049 (CHEMBL420619 | {(S)-1-[(S)-2-((S)-2-Hydroxy-5-oxo-...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H31N3O7/c1-14(2)19(25-23(31)32-13-15-8-4-3-5-9-15)21(29)26-11-7-6-10-17(26)20(28)24-16-12-18(27)33-22(16)30/h3-5,8-9,14,16-17,19,22,30H,6-7,10-13H2,1-2H3,(H,24,28)(H,25,31)/t16-,17-,19-,22?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	95	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-3 (Homo sapiens (Human))	BDBM50072049 (CHEMBL420619 | {(S)-1-[(S)-2-((S)-2-Hydroxy-5-oxo-...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H31N3O7/c1-14(2)19(25-23(31)32-13-15-8-4-3-5-9-15)21(29)26-11-7-6-10-17(26)20(28)24-16-12-18(27)33-22(16)30/h3-5,8-9,14,16-17,19,22,30H,6-7,10-13H2,1-2H3,(H,24,28)(H,25,31)/t16-,17-,19-,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	PubMed	n/a	n/a	3.49E+3	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair