BDBM50103642 4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin-4-ylamino)-3,5-dimethylbenzonitrile::4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin-4-yloxy)-3,5-dimethylbenzonitrile::4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE::4-[6-amino-5-bromo-2-(4-cyano-phenylamino)-pyrimidin-4-yloxy]-3,5-dimethyl-benzonitrile::CHEMBL308954::ETRAVIRINE::Etravirine (ETR)::Etravirine (ETV)::Etravirine (TMC125)::TMC 125::TMC-125

SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N

InChI Key InChIKey=PYGWGZALEOIKDF-UHFFFAOYSA-N

Data  115 IC50  1 Kd  22 EC50  1 ITC

PDB links: 2 PDB IDs match this monomer.

  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 22 hits for monomerid = 50103642   

TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  17nMAssay Description:Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect mea...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  46nMAssay Description:Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cy...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  3nMAssay Description:Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytopathic effect meas...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  5.40nMAssay Description:Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT as...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  4nMAssay Description:Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT as...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  34nMAssay Description:Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cy...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  2nMAssay Description:Inhibition of HIV-1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as inhibition of viral replication after 5 days by cel...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  12nMAssay Description:Inhibition of reverse transcriptase Y181C mutant in HIV-1 3B infected in human MT4 cells assessed as inhibition of viral replication after 5 days by ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase protein(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  5nMAssay Description:Inhibition of HIV RT K103N/Y181C mutant by cell based assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  8nMAssay Description:Inhibition of reverse transcriptase L100I mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incuba...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  3nMAssay Description:Inhibition of reverse transcriptase K103N mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incuba...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  18nMAssay Description:Inhibition of reverse transcriptase Y188L mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incuba...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  9nMAssay Description:Inhibition of reverse transcriptase E138K mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incuba...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  25nMAssay Description:Inhibition of reverse transcriptase F227L/V106A double mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  9.20nMAssay Description:Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect inc...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  2.30nMAssay Description:Inhibition of reverse transcriptase K103N mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect inc...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  12nMAssay Description:Inhibition of reverse transcriptase Y181C mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect inc...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  16nMAssay Description:Inhibition of reverse transcriptase Y188L mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect inc...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase(Human immunodeficiency virus 1)
Sapienza University Of Rome

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  18nMAssay Description:Inhibition of reverse transcriptase E138K mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect inc...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetReverse transcriptase/RNaseH(Human immunodeficiency virus 1)
Shandong University

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  11nMAssay Description:Inhibition of HIV-1 p66/p51 reverse transcriptase L100I mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysisMore data for this Ligand-Target Pair
TargetReverse transcriptase/RNaseH(Human immunodeficiency virus 1)
Shandong University

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  3.40nMAssay Description:Inhibition of HIV-1 p66/p51 reverse transcriptase K103N mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysisMore data for this Ligand-Target Pair
TargetReverse transcriptase/RNaseH(Human immunodeficiency virus 1)
Shandong University

Curated by ChEMBL
LigandPNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Affinity DataEC50:  19nMAssay Description:Inhibition of HIV-1 p66/p51 reverse transcriptase Y181C mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysisMore data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 50103642   

CellReverse transcriptase (HIV-1 RT)(1-350)(Human immunodeficiency virus type 1)
Chulalongkorn University

SyringePNGBDBM50103642(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
ITC DataΔG°: -36.8kcal/mole −TΔS°: 23.0kcal/mole ΔH°: -59.7kcal/mole
T: 25.00°C