BDBM50063995 Bedaquiline::CHEBI:72292::TMC207

SMILES COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12

InChI Key InChIKey=QUIJNHUBAXPXFS-XLJNKUFUSA-N

Data  19 IC50  1 EC50

PDB links: 6 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50063995   

TargetCytochrome P450 3A4(Homo sapiens (Human))
University Of Auckland

Curated by ChEMBL
LigandPNGBDBM50063995(Bedaquiline | CHEBI:72292 | TMC207)
Affinity DataIC50: >5.00E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin) after 20 minsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetCytochrome P450 3A4(Homo sapiens (Human))
University Of Auckland

Curated by ChEMBL
LigandPNGBDBM50063995(Bedaquiline | CHEBI:72292 | TMC207)
Affinity DataIC50: >5.00E+4nMAssay Description:Inhibition of CYP3A4 in human liver microsomes after 20 minsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetCytochrome P450 3A4(Homo sapiens (Human))
University Of Auckland

Curated by ChEMBL
LigandPNGBDBM50063995(Bedaquiline | CHEBI:72292 | TMC207)
Affinity DataIC50: >4.00E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetCytochrome P450 3A4(Homo sapiens (Human))
University Of Auckland

Curated by ChEMBL
LigandPNGBDBM50063995(Bedaquiline | CHEBI:72292 | TMC207)
Affinity DataIC50: >4.00E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetCytochrome P450 3A4(Homo sapiens (Human))
University Of Auckland

Curated by ChEMBL
LigandPNGBDBM50063995(Bedaquiline | CHEBI:72292 | TMC207)
Affinity DataIC50: >1.00E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails PubMedDrugBank