BDBM13213 (3S,6S,9aS)-6-[(2S)-2-(dimethylamino)butanamido]-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide::(3S,6S,9aS)-N-benzhydryl-6-{[(2S)-2-(dimethylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide::JMC517169 Compound 14::conformationally constrained Smac mimetic 3

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

InChI Key InChIKey=CKOYRIROPKBZLR-UHFFFAOYSA-N

Data  2 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 2 hits for monomerid = 13213   

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

LigandPNGBDBM13213((3S,6S,9aS)-6-[(2S)-2-(dimethylamino)butanamido]-N...)
Affinity DataKi:  1.44E+4nM ΔG°:  -6.53kcal/molepH: 7.5 T: 2°CAssay Description:Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...More data for this Ligand-Target Pair
In Depth
Date in BDB:
1/3/2009
Entry Details Article
PubMed
TargetE3 ubiquitin-protein ligase XIAP [241-356](Human)
University of Michigan

LigandPNGBDBM13213((3S,6S,9aS)-6-[(2S)-2-(dimethylamino)butanamido]-N...)
Affinity DataKi:  1.44E+4nM ΔG°:  -6.53kcal/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