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Target
Integrase
Ligand
BDBM50484875
Substrate
n/a
Meas. Tech.
ChEMBL_809660 (CHEMBL2015879)
IC50
1200±n/a nM
Citation
 Agapkina, J; Zatsepin, T; Knyazhanskaya, E; Mouscadet, JF; Gottikh, M Structure-Activity Relationship Studies of HIV-1 Integrase Oligonucleotide Inhibitors. ACS Med Chem Lett 2:532-7 (2011) [PubMed]  Article 
Target
Name:
Integrase
Synonyms:
pol
Type:
PROTEIN
Mol. Mass.:
32203.43
Organism:
Human immunodeficiency virus 1
Description:
ChEMBL_106649
Residue:
288
Sequence:
FLDGIDKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDSRDPVWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED
  
Inhibitor
Name:
BDBM50484875
Synonyms:
CHEMBL2012126
Type:
Small organic molecule
Emp. Form.:
C87H122Cl6N3O64P11
Mol. Mass.:
2787.311
SMILES:
Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)O[C@H]3CCO[C@@H]3COP(O)(=O)OCCCCCCNC(=O)c3cc(Cl)c(C(O)=O)c(c3Cl)-c3c4cc(Cl)c(O)c(Cl)c4oc4c(Cl)c(=O)c(Cl)cc34)O2)c(=O)[nH]c1=O |r,wU:4.3,118.128,107.116,96.104,85.92,74.80,63.68,52.56,41.44,30.32,19.20,8.8,wD:6.6,59.62,70.74,15.14,81.86,92.98,26.26,114.122,103.110,37.38,48.50,(58.4,11.82,;59.72,11.02,;59.7,9.48,;61.02,8.7,;61.01,7.15,;62.26,6.23,;61.78,4.77,;62.69,3.51,;60.24,4.77,;59.48,3.43,;57.94,3.42,;57.17,2.08,;58.51,1.32,;57.17,.54,;55.63,2.09,;54.74,3.34,;55.21,4.81,;53.96,5.72,;52.72,4.81,;53.2,3.34,;52.43,2,;50.89,1.99,;50.13,.65,;51.45,-.12,;50.12,-.89,;48.59,.66,;47.69,1.9,;48.16,3.37,;46.91,4.28,;45.68,3.37,;46.14,1.9,;45.37,.56,;43.83,.55,;43.07,-.79,;44.4,-1.55,;43.06,-2.33,;41.53,-.78,;40.63,.47,;41.11,1.93,;39.86,2.84,;38.62,1.93,;39.09,.47,;38.33,-.87,;36.79,-.88,;36.02,-2.21,;37.35,-2.98,;36.01,-3.75,;34.48,-2.2,;33.58,-.96,;34.06,.5,;32.81,1.41,;31.56,.5,;32.04,-.96,;31.27,-2.3,;29.73,-2.31,;28.98,-3.64,;30.31,-4.42,;28.97,-5.18,;27.43,-3.63,;26.53,-2.39,;27,-.93,;25.76,-.02,;24.52,-.93,;24.99,-2.39,;24.23,-3.72,;22.69,-3.73,;21.92,-5.07,;23.25,-5.85,;21.91,-6.61,;20.38,-5.06,;19.48,-3.82,;19.96,-2.36,;18.71,-1.45,;17.47,-2.36,;17.94,-3.82,;17.18,-5.15,;15.64,-5.16,;14.88,-6.5,;16.2,-7.28,;14.87,-8.04,;13.34,-6.5,;12.43,-5.25,;12.91,-3.8,;11.66,-2.89,;10.42,-3.8,;10.89,-5.25,;10.12,-6.59,;8.58,-6.6,;7.83,-7.94,;9.16,-8.72,;7.82,-9.48,;6.28,-7.94,;5.37,-6.69,;5.86,-5.23,;4.61,-4.33,;3.36,-5.23,;3.83,-6.69,;3.07,-8.03,;1.53,-8.04,;.77,-9.38,;2.1,-10.15,;.76,-10.92,;-.77,-9.38,;-1.68,-8.13,;-1.2,-6.66,;-2.45,-5.76,;-3.7,-6.66,;-3.22,-8.13,;-3.99,-9.46,;-5.53,-9.47,;-6.28,-10.81,;-4.95,-11.59,;-6.29,-12.35,;-7.82,-10.81,;-8.74,-9.57,;-8.27,-8.11,;-9.52,-7.21,;-10.76,-8.12,;-10.28,-9.59,;-10.9,-11,;-12.44,-10.99,;-13.21,-9.66,;-14.54,-8.89,;-13.21,-8.13,;-14.53,-10.43,;-15.86,-9.67,;-17.18,-10.44,;-18.52,-9.68,;-19.84,-10.45,;-21.17,-9.69,;-22.49,-10.46,;-23.83,-9.69,;-23.84,-8.16,;-22.51,-7.39,;-25.17,-7.4,;-26.47,-8.18,;-27.8,-7.42,;-29.13,-8.2,;-27.82,-5.88,;-29.15,-5.13,;-30.47,-5.9,;-27.83,-4.37,;-26.5,-5.11,;-25.17,-5.87,;-23.85,-5.1,;-26.51,-3.58,;-25.19,-2.8,;-23.88,-3.56,;-22.57,-2.8,;-21.23,-3.57,;-22.57,-1.28,;-21.23,-.51,;-23.88,-.51,;-23.88,1.02,;-25.19,-1.28,;-26.51,-.51,;-27.85,-1.29,;-29.16,-.53,;-29.16,1,;-30.51,-1.3,;-31.83,-.54,;-30.5,-2.83,;-31.81,-3.61,;-29.14,-3.6,;-27.85,-2.82,;59.77,6.23,;62.35,9.45,;63.67,8.67,;62.38,10.99,;61.06,11.77,;61.08,13.3,)|
Structure:
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