BDBM10366 methyl 2-({4-[2-(acetyloxy)ethyl]-12-(morpholine-4-sulfonyl)-3,5-dioxo-4,8-diazatricyclo[7.4.0.0^{2,6}]trideca-1(13),2(6),7,9,11-pentaen-7-yl}sulfanyl)acetate::pyrrolo[3,4-c]-quinoline-1,3-dione 21b
SMILES: COC(=O)CSc1nc2ccc(cc2c2C(=O)N(CCOC(C)=O)C(=O)c12)S(=O)(=O)N1CCOCC1
InChI Key: InChIKey=VJPJYGRWIQASKN-UHFFFAOYSA-N
Data: 1 IC50
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)) | BDBM10366 (methyl 2-({4-[2-(acetyloxy)ethyl]-12-(morpholine-4...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 1.29E+3 | n/a | n/a | n/a | n/a | 7.5 | 22 |
Chemical Diversity Research Institute | Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ... | J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR | |||||||||||
More data for this Ligand-Target Pair |