BDBM50441806 CHEMBL2436226::US9422331, 32

SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(C)=O)c2cc(ccc2N(Cc2c(C)ccc3ccccc23)C1=O)C#N

InChI Key InChIKey=STBLNCCBQMHSRC-UHFFFAOYSA-N

Data  1 KI  9 IC50  1 EC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50441806   

TargetE3 ubiquitin-protein ligase XIAP [124-214,C202A,C213G](Human)
Hoffmann-La Roche

US Patent
LigandPNGBDBM50441806(CHEMBL2436226 | US9422331, 32)
Affinity DataIC50: 46nMpH: 7.5 T: 2°CAssay Description:The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/14/2017
Entry Details
Go to US Patent

TargetE3 ubiquitin-protein ligase XIAP [241-356](Human)
Hoffmann-La Roche

US Patent
LigandPNGBDBM50441806(CHEMBL2436226 | US9422331, 32)
Affinity DataIC50: 2.89E+4nMpH: 7.5 T: 2°CAssay Description:The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/14/2017
Entry Details
Go to US Patent

TargetCytochrome P450 2C9(Human)
Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50441806(CHEMBL2436226 | US9422331, 32)
Affinity DataIC50: 5.00E+4nMAssay Description:Inhibition of CYP2C9 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/13/2014
Entry Details Article
PubMed
TargetCytochrome P450 2D6(Human)
Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50441806(CHEMBL2436226 | US9422331, 32)
Affinity DataIC50: 5.00E+4nMAssay Description:Inhibition of CYP2D6 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/13/2014
Entry Details Article
PubMed
TargetE3 ubiquitin-protein ligase XIAP(Human)
Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50441806(CHEMBL2436226 | US9422331, 32)
Affinity DataEC50:  262nMAssay Description:Inhibition of GST-tagged full length XIAP BIR2 domain-mediated caspase 3/7 cleavage in human HeLa S3 cell lysates assessed as cleavage of Ac-DEVD-AFC...More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/13/2014
Entry Details Article
PubMed
TargetE3 ubiquitin-protein ligase XIAP(Human)
Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50441806(CHEMBL2436226 | US9422331, 32)
Affinity DataIC50: 45nMAssay Description:Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/13/2014
Entry Details Article
PubMed
TargetE3 ubiquitin-protein ligase XIAP(Human)
Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50441806(CHEMBL2436226 | US9422331, 32)
Affinity DataIC50: 3.08E+4nMAssay Description:Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by T...More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/13/2014
Entry Details Article
PubMed
TargetE3 ubiquitin-protein ligase XIAP(Human)
Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50441806(CHEMBL2436226 | US9422331, 32)
Affinity DataIC50: 45nMAssay Description:Inhibition of XIAP-BIR2 domain (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/13/2021
Entry Details Article
PubMed
TargetE3 ubiquitin-protein ligase XIAP(Human)
Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50441806(CHEMBL2436226 | US9422331, 32)
Affinity DataIC50: 3.10E+4nMAssay Description:Inhibition of XIAP-BIR3 domain (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/13/2021
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Genentech

Curated by ChEMBL
LigandPNGBDBM50441806(CHEMBL2436226 | US9422331, 32)
Affinity DataIC50: 1.60E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/13/2021
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Genentech

Curated by ChEMBL
LigandPNGBDBM50441806(CHEMBL2436226 | US9422331, 32)
Affinity DataKi:  1.70E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/13/2021
Entry Details Article
PubMed