Reaction Details Report a problem with these data
Target
Reverse transcriptase
Ligand
BDBM50517689
Substrate
n/a
Meas. Tech.
ChEMBL_1869493 (CHEMBL4370559)
IC50
67±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 
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:
BDBM50517689
Synonyms:
CHEMBL4453186
Type:
Small organic molecule
Emp. Form.:
C27H30N6O3S
Mol. Mass.:
518.631
SMILES:
Cc1cc(\C=C\C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(CC3)S(C)(=O)=O)cc2)n1
Structure:
Search PDB for entries with ligand similarity: