BDBM26212 (3S,6S,9aS)-6-[(2S)-2-aminopropanamido]-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide::bicyclic Smac peptide mimetic, 11
SMILES: C[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
InChI Key: InChIKey=JHJTWSSGXYISJM-MQGJPIDWSA-N
Data: 1 KI
PDB links: 4 PDB IDs contain this monomer as substructures. 4 PDB IDs contain inhibitors having a similarity of 90% to this monomer.
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
XIAP-BIR3 (Homo sapiens (Human)) | BDBM26212 ((3S,6S,9aS)-6-[(2S)-2-aminopropanamido]-N-(dipheny...) | PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet | KEGG PC cid PC sid UniChem Patents Similars | Article PubMed | 60 | -9.75 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
University of Michigan | Assay Description Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri... | J Med Chem 51: 7169-80 (2008) Article DOI: 10.1021/jm8006849 BindingDB Entry DOI: 10.7270/Q2CZ35G5 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) |