BDBM412181 (S)-N-(2-(((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-((2S,3R)-3-methoxy-2- ((S)-2- (methylamino)propanamido) butanoyl)isoindolin-5- yl)amino)-2-oxoethyl)-6-(4- fluorobenzyl)-3-methyl-1-(2- ((2R,5R)-5-methyl-2-(((R)- 3-methylmorpholino)methyl) piperazin-1- yl)acetyl)indoline-3- carboxamide trihydrochloride::US10398702, Example 20

SMILES CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)OC)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F

InChI Key InChIKey=GQJBERRGZSKOOZ-ZYKJTKOSSA-N

Data  4 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 412181   

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

US Patent
LigandPNGBDBM412181((S)-N-(2-(((S)-3-((2,6- difluorophenyl)carbamoyl)-...)
Affinity DataIC50:  4nMAssay 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 Info
In DepthDetails US Patent
TargetBaculoviral IAP repeat-containing protein 2 [260-351](Homo sapiens (Human))
Hoffmann-La Roche

US Patent
LigandPNGBDBM412181((S)-N-(2-(((S)-3-((2,6- difluorophenyl)carbamoyl)-...)
Affinity DataIC50:  2nMAssay 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 Info
In DepthDetails US Patent
TargetBaculoviral IAP repeat-containing protein 2 [174-256](Homo sapiens (Human))
Hoffmann-La Roche

US Patent
LigandPNGBDBM412181((S)-N-(2-(((S)-3-((2,6- difluorophenyl)carbamoyl)-...)
Affinity DataIC50:  110nMAssay 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 Info
In DepthDetails US Patent
TargetE3 ubiquitin-protein ligase XIAP [241-356](Homo sapiens (Human))
Hoffmann-La Roche

US Patent
LigandPNGBDBM412181((S)-N-(2-(((S)-3-((2,6- difluorophenyl)carbamoyl)-...)
Affinity DataIC50:  5nMAssay 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 Info
In DepthDetails US Patent