Reaction Details Report a problem with these data
Target
Reverse transcriptase
Ligand
BDBM50532843
Substrate
n/a
Meas. Tech.
ChEMBL_1924015 (CHEMBL4426971)
IC50
580±n/a nM
Citation
 Stanton, RA; Lu, X; Detorio, M; Montero, C; Hammond, ET; Ehteshami, M; Domaoal, RA; Nettles, JH; Feraud, M; Schinazi, RF Discovery, characterization, and lead optimization of 7-azaindole non-nucleoside HIV-1 reverse transcriptase inhibitors. Bioorg Med Chem Lett 26:4101-5 (2016) [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:
BDBM50532843
Synonyms:
CHEMBL4545462
Type:
Small organic molecule
Emp. Form.:
C26H17F4N3O
Mol. Mass.:
463.4263
SMILES:
CCCCn1cc(C#N)c2c(c3C(=O)c4ccccc4-c3nc12)-c1ccc(cc1F)C(F)(F)F |(40.53,-30.12,;39.2,-30.9,;39.2,-32.44,;37.86,-33.22,;37.87,-34.76,;39.12,-35.67,;38.64,-37.14,;39.55,-38.38,;40.45,-39.63,;37.1,-37.14,;36.07,-38.27,;34.57,-37.96,;33.33,-38.87,;33.34,-40.41,;32.08,-37.97,;30.59,-38.29,;29.55,-37.16,;30.02,-35.69,;31.52,-35.37,;32.55,-36.5,;34.09,-36.5,;35.12,-35.35,;36.62,-35.67,;36.55,-39.74,;38.05,-40.05,;38.54,-41.51,;37.51,-42.67,;36,-42.35,;35.52,-40.88,;33.97,-40.88,;37.99,-44.13,;36.96,-45.28,;39.5,-44.45,;38.38,-45.62,)|
Structure:
Search PDB for entries with ligand similarity: