BDBM412167 (3S)-2-((S)-3,3-dimethyl- 2-((S)-2- (methylamino)propanamido) butanoyl)-7-(2-(6-(4- fluorobenzyl)-3-methyl-1- (2-((2R,5R)-5-methyl-2- (((R)-3 methylmorpholino)methyl) piperazin-1-yl)acetyl)indoline- 3-carboxamido)acetamido)- N-((R)-1,2,3,4- tetrahydronaphthalen-1- yl)-1,2,3,4- tetrahydroisoquinoline-3- carboxamide trihydrochloride::US10398702, Example 6

SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)CNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C

InChI Key InChIKey=BJHUHNWTABFPGG-UHFFFAOYSA-N

Data  4 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 4 hits for monomerid = 412167   

TargetE3 ubiquitin-protein ligase XIAP [124-240](Human)
Hoffmann-La Roche

US Patent
LigandPNGBDBM412167(US10398702, Example 6 | (3S)-2-((S)-3,3-dimethyl- ...)
Affinity DataIC50: 1.64E+3nMAssay Description:For the Bir2 assay, 3.5 nanomolar of 6× Histidine-tagged BIR2 domain (6× Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...More data for this Ligand-Target Pair
Ligand InfoSimilars
In Depth
Date in BDB:
7/27/2020
Entry Details
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TargetE3 ubiquitin-protein ligase XIAP [241-356](Human)
Hoffmann-La Roche

US Patent
LigandPNGBDBM412167(US10398702, Example 6 | (3S)-2-((S)-3,3-dimethyl- ...)
Affinity DataIC50: 8nMAssay Description:For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...More data for this Ligand-Target Pair
Ligand InfoSimilars
In Depth
Date in BDB:
7/27/2020
Entry Details
Go to US Patent

TargetBaculoviral IAP repeat-containing protein 2 [174-256](Human)
Hoffmann-La Roche

US Patent
LigandPNGBDBM412167(US10398702, Example 6 | (3S)-2-((S)-3,3-dimethyl- ...)
Affinity DataIC50: 2.33E+3nMAssay Description:For the Bir2 assay, 12 nanomolar of 6× Histidine-tagged BIR2 domain (6× Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...More data for this Ligand-Target Pair
Ligand InfoSimilars
In Depth
Date in BDB:
7/27/2020
Entry Details
Go to US Patent

TargetBaculoviral IAP repeat-containing protein 2 [260-351](Human)
Hoffmann-La Roche

US Patent
LigandPNGBDBM412167(US10398702, Example 6 | (3S)-2-((S)-3,3-dimethyl- ...)
Affinity DataIC50: 4nMAssay Description:For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...More data for this Ligand-Target Pair
Ligand InfoSimilars
In Depth
Date in BDB:
7/27/2020
Entry Details
Go to US Patent