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Target
Integrase
Ligand
BDBM50191262
Substrate
n/a
Meas. Tech.
ChEMBL_366820 (CHEMBL869095)
IC50
>333000±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:
BDBM50191262
Synonyms:
CHEMBL437254 | TAYFLLKAAGRW
Type:
Small organic molecule
Emp. Form.:
C68H101N17O15
Mol. Mass.:
1396.6344
SMILES:
CC(C)C[C@H](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](CCCCN)C(=O)N[C@@H](C)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:44.46,52.53,27.37,66.68,46.49,8.12,75.76,wD:16.24,61.63,39.41,86.87,4.4,(4.83,-25.42,;4.83,-23.88,;6.16,-23.11,;3.49,-23.11,;3.49,-21.57,;2.16,-20.8,;.82,-21.57,;.82,-23.11,;-.51,-20.8,;-.51,-19.26,;.82,-18.49,;2.16,-19.26,;.82,-16.95,;-1.85,-21.57,;-3.18,-20.8,;-3.18,-19.26,;-4.51,-21.57,;-4.51,-23.11,;-3.18,-23.88,;-3.18,-25.42,;-1.85,-26.19,;-.52,-25.42,;-.52,-23.87,;-1.85,-23.11,;-5.85,-20.8,;-7.18,-21.57,;-7.18,-23.11,;-8.51,-20.8,;-8.51,-19.26,;-7.18,-18.49,;-5.85,-19.27,;-4.51,-18.49,;-4.51,-16.95,;-3.18,-16.18,;-5.86,-16.19,;-7.18,-16.96,;-9.85,-21.57,;-11.18,-20.8,;-11.18,-19.26,;-12.52,-21.57,;-12.52,-23.11,;-13.86,-20.8,;-15.18,-21.57,;-15.18,-23.11,;-16.52,-20.8,;-17.85,-21.57,;-16.52,-19.26,;-17.85,-18.49,;-15.18,-18.49,;4.83,-20.8,;4.83,-19.26,;6.16,-21.57,;7.5,-20.8,;7.5,-19.26,;8.82,-18.49,;8.82,-16.95,;10.16,-16.18,;10.16,-14.64,;8.82,-21.57,;8.82,-23.11,;10.16,-20.8,;11.49,-21.57,;11.49,-23.11,;12.83,-20.8,;12.83,-19.26,;14.16,-21.57,;15.5,-20.8,;15.5,-19.26,;16.83,-21.57,;16.83,-23.11,;18.17,-20.8,;19.49,-21.57,;20.83,-20.8,;20.83,-19.26,;22.16,-21.57,;23.5,-20.8,;23.5,-19.26,;24.83,-18.49,;24.83,-16.95,;26.17,-16.18,;26.17,-14.64,;27.5,-13.87,;24.83,-13.87,;24.83,-21.57,;24.83,-23.11,;26.17,-20.8,;27.5,-21.57,;27.5,-23.11,;28.83,-23.88,;30.33,-23.48,;31.17,-24.77,;30.19,-25.96,;30.43,-27.47,;29.24,-28.44,;27.8,-27.88,;27.57,-26.36,;28.76,-25.41,;28.83,-20.8,;30.17,-21.56,;28.84,-19.26,)|
Structure:
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