Reaction Details  Report a problem with these data
Target
Reverse transcriptase
Ligand
BDBM50476133
Substrate
n/a
Meas. Tech.
ChEMBL_427529 (CHEMBL912179)
IC50
4.0±n/a nM
Citation
 Zhang, Z; Xu, W; Koh, YH; Shim, JH; Girardet, JL; Yeh, LT; Hamatake, RK; Hong, Z A novel nonnucleoside analogue that inhibits human immunodeficiency virus type 1 isolates resistant to current nonnucleoside reverse transcriptase inhibitors. Antimicrob Agents Chemother 51:429-37 (2007) [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:
BDBM50476133
Synonyms:
CHEMBL373571 | VRX-480773
Type:
Small organic molecule
Emp. Form.:
C23H19BrClN5O3S2
Mol. Mass.:
592.916
SMILES:
NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(Br)n2-c2ccc(C3CC3)c3ccccc23)c(Cl)c1 |(8.64,-5.93,;8.16,-7.4,;6.7,-6.92,;7.69,-8.86,;9.63,-7.87,;10.77,-6.84,;12.24,-7.32,;12.56,-8.83,;14.02,-9.3,;15.17,-8.27,;14.85,-6.76,;16.63,-8.75,;17.78,-7.72,;19.24,-8.19,;19.72,-9.66,;21.26,-9.66,;21.73,-8.19,;23.2,-7.72,;20.49,-7.29,;20.49,-5.75,;19.15,-4.98,;19.15,-3.44,;20.49,-2.67,;20.49,-1.13,;19.72,.21,;21.26,.21,;21.82,-3.44,;23.15,-2.67,;24.49,-3.44,;24.49,-4.98,;23.15,-5.75,;21.82,-4.98,;11.41,-9.86,;11.73,-11.36,;9.95,-9.38,)|
Structure:
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