BDBM50072041 CHEMBL314286::{(S)-1-[(S)-1-((S)-2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-ethyl]-2-oxo-azepan-3-yl}-carbamic acid benzyl ester

SMILES: C[C@H](N1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O)C(=O)N[C@H]1CC(=O)OC1O

InChI Key: InChIKey=DELHARVJPRTCGI-MMQOVVSDSA-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 = 50072041   

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-3 (Homo sapiens (Human))	BDBM50072041 (CHEMBL314286 | {(S)-1-[(S)-1-((S)-2-Hydroxy-5-oxo-...) Show SMILES C[C@H](N1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H27N3O7/c1-13(18(26)22-16-11-17(25)31-20(16)28)24-10-6-5-9-15(19(24)27)23-21(29)30-12-14-7-3-2-4-8-14/h2-4,7-8,13,15-16,20,28H,5-6,9-12H2,1H3,(H,22,26)(H,23,29)/t13-,15-,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	>1.00E+4	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
Caspase-1 (Mus musculus)	BDBM50072041 (CHEMBL314286 | {(S)-1-[(S)-1-((S)-2-Hydroxy-5-oxo-...) Show SMILES C[C@H](N1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H27N3O7/c1-13(18(26)22-16-11-17(25)31-20(16)28)24-10-6-5-9-15(19(24)27)23-21(29)30-12-14-7-3-2-4-8-14/h2-4,7-8,13,15-16,20,28H,5-6,9-12H2,1H3,(H,22,26)(H,23,29)/t13-,15-,16-,20?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	186	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