BDBM13214 (3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-hydroxypropanamido]-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide::(3S,6S,9aS)-N-benzhydryl-6-{[(2S)-2-hydroxypropanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide::conformationally constrained Smac mimetic 4

SMILES C[C@H](O)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1

InChI Key InChIKey=BWLUJLRDIKFWLK-UHFFFAOYSA-N

Data  1 KI

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 13214   

TargetE3 ubiquitin-protein ligase XIAP [241-356](Human)
University of Michigan

LigandPNGBDBM13214((3S,6S,9aS)-N-benzhydryl-6-{[(2S)-2-hydroxypropano...)
Affinity DataKi:  2.90E+4nM ΔG°:  -6.12kcal/molepH: 7.5 T: 2°CAssay Description:A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/22/2007
Entry Details Article
PubMed