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Target
Reverse transcriptase
Ligand
BDBM50103642
Substrate
n/a
Meas. Tech.
ChEMBL_1869493 (CHEMBL4370559)
IC50
11±n/a nM
Citation
Huang, B; Chen, W; Zhao, T; Li, Z; Jiang, X; Ginex, T; Vílchez, D; Luque, FJ; Kang, D; Gao, P; Zhang, J; Tian, Y; Daelemans, D; De Clercq, E; Pannecouque, C; Zhan, P; Liu, X Exploiting the Tolerant Region I of the Non-Nucleoside Reverse Transcriptase Inhibitor (NNRTI) Binding Pocket: Discovery of Potent Diarylpyrimidine-Typed HIV-1 NNRTIs against Wild-Type and E138K Mutant Virus with Significantly Improved Water Solubility and Favorable Safety Profiles. J Med Chem 62:2083-2098 (2019) [PubMed] Article
More Info.:
Target
Name:
Reverse transcriptase
Synonyms:
n/a
Type:
Protein
Mol. Mass.:
29598.37
Organism:
Human immunodeficiency virus 1
Description:
Q9WKE8
Residue:
254
Sequence:
PISPITVPVKLKPGMDGPKVKQWPLTEEKIKALTEICTEMEKEGKIEKIGPENPYNTPVFAIKKKDSTKWRKVVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDKDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIEQHRAKIEELRQHLLRWGFTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVN
Inhibitor
Name:
BDBM50103642
Synonyms:
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
Type:
Small organic molecule
Emp. Form.:
C20H15BrN6O
Mol. Mass.:
435.277
SMILES:
Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N