BDBM13212 (3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylamino)butanamido]-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide::(3S,6S,9aS)-N-benzhydryl-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide::BMC175834 Compound 1b::JMC517169 Compound 13::JMC517352 Compound 1::SM-131::conformationally constrained Smac mimetic 2

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

InChI Key InChIKey=UKNQPDHAXSCGKL-UHFFFAOYSA-N

Data  6 KI  2 IC50

  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 7 hits for monomerid = 13212   

TargetE3 ubiquitin-protein ligase XIAP(Human)
Universita Degli Studi Di Milano

LigandPNGBDBM13212(BMC175834 Compound 1b | (3S,6S,9aS)-N-(diphenylmet...)
Affinity DataIC50: 420nMAssay Description:Fluorescence polarization was measured on an Ultra plate reader (Tecan) at excitation and emission wavelengths of 485 and 530 nm, respectively. The e...More data for this Ligand-Target Pair
In Depth
Date in BDB:
10/13/2009
Entry Details Article
PubMed
TargetBaculoviral IAP repeat-containing protein 2 [253-363](Human)
Shanghai Institute of Organic Chemistry

LigandPNGBDBM13212(BMC175834 Compound 1b | (3S,6S,9aS)-N-(diphenylmet...)
Affinity DataKi:  1.30nM ΔG°:  -12.0kcal/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
TargetBaculoviral IAP repeat-containing protein 3 [238-349](Human)
Shanghai Institute of Organic Chemistry

LigandPNGBDBM13212(BMC175834 Compound 1b | (3S,6S,9aS)-N-(diphenylmet...)
Affinity DataKi:  4.80nM ΔG°:  -11.2kcal/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

LigandPNGBDBM13212(BMC175834 Compound 1b | (3S,6S,9aS)-N-(diphenylmet...)
Affinity DataKi:  61nM ΔG°:  -9.74kcal/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
TargetE3 ubiquitin-protein ligase XIAP [241-356](Human)
University of Michigan

LigandPNGBDBM13212(BMC175834 Compound 1b | (3S,6S,9aS)-N-(diphenylmet...)
Affinity DataKi:  61nM ΔG°:  -9.74kcal/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

LigandPNGBDBM13212(BMC175834 Compound 1b | (3S,6S,9aS)-N-(diphenylmet...)
Affinity DataKi:  61nM ΔG°:  -9.74kcal/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
TargetBaculoviral IAP repeat-containing protein 3(Human)
Universita Degli Studi Di Milano

LigandPNGBDBM13212(BMC175834 Compound 1b | (3S,6S,9aS)-N-(diphenylmet...)
Affinity DataKi:  61nM ΔG°:  -9.77kcal/mole IC50: 530nMpH: 7.5 T: 2°CAssay Description:Fluorescence polarization was measured on an Ultra plate reader (Tecan) at excitation and emission wavelengths of 485 and 530 nm, respectively. The e...More data for this Ligand-Target Pair
In Depth
Date in BDB:
10/13/2009
Entry Details Article
PubMed