BDBM50200931 2,6-dimethyl-benzoic acid (S)-3-{(S)-2-((S)-2-benzyloxycarbonylamino-4-carboxy-butyrylamino)-6-[2-imino-5-((3aS,4S,6aR)-2-oxo-hexahydro-thieno[3,4-d]imidazol-4-yl)-pentanoylamino]-hexanoylamino}-4-carboxy-2-oxo-butylester::CHEMBL415844
SMILES: Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)C(=N)CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1
InChI Key: InChIKey=KFDPYODMEDXPJM-SDWMAERYSA-N
Data: 1 KI
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)) | BDBM50200931 (2,6-dimethyl-benzoic acid (S)-3-{(S)-2-((S)-2-benz...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Edinburgh Curated by ChEMBL | Assay Description Inhibition of human caspase 3 | J Med Chem 49: 7636-45 (2006) Article DOI: 10.1021/jm060385h BindingDB Entry DOI: 10.7270/Q2319VJT | |||||||||||
More data for this Ligand-Target Pair |