BDBM412165 N-(4-(((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-((S)-2-((S)-2- (methylamino)propanamido)- 2-(tetrahydro-2H-pyran-4- yl)acetyl)isoindolin-5- yl)carbamoyl)phenyl)-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 4

SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)c3ccc(NC(=O)C4(C)CN(C(=O)CN5C[C@@H](C)NC[C@@H]5CN5CCOC[C@H]5C)c5cc(Cc6ccc(F)cc6)ccc45)cc3)cc2[C@H]1C(=O)Nc1c(F)cccc1F

InChI Key InChIKey=YAZQOISVPGFMGA-JCSBTUTESA-N

Data  4 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 412165   

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

US Patent
LigandPNGBDBM412165(N-(4-(((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...)
Affinity DataIC50:  5nMAssay 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
LigandPNGBDBM412165(N-(4-(((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...)
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 Info
In DepthDetails US Patent
TargetBaculoviral IAP repeat-containing protein 2 [174-256](Homo sapiens (Human))
Hoffmann-La Roche

US Patent
LigandPNGBDBM412165(N-(4-(((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...)
Affinity DataIC50:  34.7nMAssay 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
LigandPNGBDBM412165(N-(4-(((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...)
Affinity DataIC50:  13nMAssay 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