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Target
Integrase
Ligand
BDBM50191255
Substrate
n/a
Meas. Tech.
ChEMBL_366820 (CHEMBL869095)
IC50
113000±n/a nM
Citation
 Li, HY; Zawahir, Z; Song, LD; Long, YQ; Neamati, N Sequence-based design and discovery of peptide inhibitors of HIV-1 integrase: insight into the binding mode of the enzyme. J Med Chem 49:4477-86 (2006) [PubMed]  Article 
Target
Name:
Integrase
Synonyms:
Human immunodeficiency virus type 1 integrase
Type:
PROTEIN
Mol. Mass.:
32231.48
Organism:
Human immunodeficiency virus 1
Description:
ChEMBL_90865
Residue:
288
Sequence:
FLDGIDKAQDEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTIHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVVESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDPLWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKVKIIRDYGKQMAGDDCVASRQDED
  
Inhibitor
Name:
BDBM50191255
Synonyms:
CHEMBL413479 | TAYFLLALAGRW
Type:
Small organic molecule
Emp. Form.:
C68H100N16O15
Mol. Mass.:
1381.6198
SMILES:
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |wU:57.59,8.8,40.50,65.67,59.62,74.75,21.25,wD:29.37,4.4,85.86,52.54,13.17,(23.29,-25.1,;23.29,-23.56,;24.62,-22.78,;21.95,-22.78,;21.95,-21.24,;20.62,-20.48,;19.28,-21.24,;19.28,-22.78,;17.96,-20.48,;17.96,-18.94,;16.62,-21.24,;15.29,-20.48,;15.29,-18.94,;13.95,-21.24,;13.95,-22.78,;15.29,-23.56,;15.29,-25.1,;16.62,-22.78,;12.62,-20.48,;11.28,-21.24,;11.28,-22.78,;9.95,-20.48,;9.95,-18.94,;11.28,-18.16,;12.62,-18.94,;11.28,-16.62,;8.61,-21.24,;7.29,-20.48,;7.29,-18.94,;5.95,-21.24,;5.95,-22.78,;7.29,-23.56,;7.28,-25.1,;8.61,-25.87,;9.95,-25.1,;9.94,-23.55,;8.61,-22.78,;4.62,-20.48,;3.28,-21.24,;3.28,-22.78,;1.95,-20.48,;1.95,-18.94,;3.28,-18.16,;4.62,-18.94,;5.95,-18.17,;5.95,-16.63,;7.28,-15.86,;4.61,-15.86,;3.28,-16.63,;.61,-21.24,;-.72,-20.48,;-.72,-18.94,;-2.06,-21.24,;-2.06,-22.78,;-3.38,-20.48,;-4.72,-21.24,;-4.72,-22.78,;-6.05,-20.48,;-7.39,-21.24,;-6.05,-18.94,;-7.39,-18.16,;-4.72,-18.16,;23.29,-20.48,;23.29,-18.94,;24.62,-21.24,;25.96,-20.48,;25.96,-18.94,;27.29,-21.24,;27.29,-22.78,;28.63,-20.48,;29.95,-21.24,;31.29,-20.48,;31.29,-18.94,;32.62,-21.24,;33.96,-20.48,;33.96,-18.94,;35.29,-18.16,;35.29,-16.62,;36.63,-15.86,;36.63,-14.32,;37.96,-13.54,;35.29,-13.54,;35.29,-21.24,;35.29,-22.78,;36.63,-20.48,;37.96,-21.24,;37.96,-22.78,;39.29,-23.56,;40.79,-23.16,;41.63,-24.44,;40.65,-25.64,;40.9,-27.15,;39.7,-28.12,;38.26,-27.56,;38.03,-26.04,;39.22,-25.08,;39.29,-20.48,;40.63,-21.24,;39.3,-18.93,)|
Structure:
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