Reaction Details Report a problem with these data
Target
Integrase
Ligand
BDBM50191256
Substrate
n/a
Meas. Tech.
ChEMBL_366821 (CHEMBL869096)
IC50
13000±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:
BDBM50191256
Synonyms:
CHEMBL219255 | tayfllklagrw
Type:
Small organic molecule
Emp. Form.:
C71H108N18O14
Mol. Mass.:
1437.7294
SMILES:
CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)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(N)=O |wU:33.41,4.4,56.58,89.90,17.21,wD:8.13,44.54,69.71,63.66,25.29,78.79,61.63,(20.57,-24.53,;20.57,-22.99,;21.9,-22.22,;19.23,-22.22,;19.23,-20.68,;17.9,-19.91,;16.56,-20.68,;16.56,-22.22,;15.23,-19.91,;15.23,-18.37,;16.56,-17.6,;16.56,-16.06,;17.9,-15.29,;17.9,-13.75,;13.9,-20.68,;12.56,-19.91,;12.56,-18.37,;11.23,-20.68,;11.23,-22.22,;12.56,-22.99,;12.56,-24.53,;13.9,-22.22,;9.9,-19.91,;8.56,-20.68,;8.56,-22.22,;7.23,-19.91,;7.23,-18.37,;8.56,-17.6,;9.9,-18.37,;8.56,-16.06,;5.89,-20.68,;4.56,-19.91,;4.56,-18.37,;3.23,-20.68,;3.23,-22.22,;4.56,-22.99,;4.56,-24.53,;5.89,-25.3,;7.23,-24.53,;7.22,-22.98,;5.89,-22.22,;1.89,-19.91,;.56,-20.68,;.56,-22.22,;-.77,-19.91,;-.77,-18.37,;.56,-17.6,;1.89,-18.37,;3.23,-17.61,;3.23,-16.06,;4.56,-15.29,;1.88,-15.29,;.56,-16.07,;-2.11,-20.68,;-3.44,-19.91,;-3.44,-18.37,;-4.78,-20.68,;-4.78,-22.22,;-6.11,-19.91,;-7.44,-20.68,;-7.44,-22.22,;-8.79,-19.91,;-10.1,-20.68,;-8.79,-18.37,;-10.1,-17.6,;-7.44,-17.6,;20.57,-19.91,;20.57,-18.37,;21.9,-20.68,;23.23,-19.91,;23.23,-18.37,;24.57,-20.68,;24.57,-22.22,;25.91,-19.91,;27.23,-20.68,;28.57,-19.91,;28.57,-18.37,;29.9,-20.68,;31.23,-19.91,;31.23,-18.37,;32.57,-17.6,;32.57,-16.06,;33.9,-15.29,;33.9,-13.75,;35.24,-12.98,;32.57,-12.98,;32.57,-20.68,;32.57,-22.22,;33.9,-19.91,;35.24,-20.68,;35.24,-22.22,;36.57,-22.99,;38.06,-22.59,;38.9,-23.88,;37.93,-25.07,;38.18,-26.58,;36.98,-27.55,;35.54,-26.99,;35.3,-25.48,;36.5,-24.52,;36.57,-19.91,;37.91,-20.67,;36.58,-18.36,)|
Structure:
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