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Target
Integrase
Ligand
BDBM50021289
Substrate
n/a
Meas. Tech.
ChEMBL_1366289 (CHEMBL3297622)
Kd
26±n/a nM
Citation
Fader, LD; Carson, R; Morin, S; Bilodeau, F; Chabot, C; Halmos, T; Bailey, MD; Kawai, SH; Coulombe, R; Laplante, S; Mekhssian, K; Jakalian, A; Garneau, M; Duan, J; Mason, SW; Simoneau, B; Fenwick, C; Tsantrizos, Y; Yoakim, C Minimizing the Contribution of Enterohepatic Recirculation to Clearance in Rat for the NCINI Class of Inhibitors of HIV. ACS Med Chem Lett 5:711-6 (2014) [PubMed] Article
More Info.:
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:
BDBM50021289
Synonyms:
CHEMBL3287922
Type:
Small organic molecule
Emp. Form.:
C31H37NO4
Mol. Mass.:
487.6298
SMILES:
Cc1ccc(cc1C)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc2OCCCc2c1C |r,wD:13.14,(7.91,-29.19,;9.24,-28.42,;10.59,-29.18,;11.91,-28.41,;11.9,-26.87,;10.57,-26.1,;9.24,-26.87,;7.91,-26.11,;13.23,-26.1,;14.57,-26.87,;15.9,-26.09,;17.24,-26.86,;15.9,-24.55,;17.22,-23.77,;17.22,-22.23,;18.54,-21.45,;18.54,-19.91,;19.88,-22.21,;19.87,-20.67,;18.56,-24.53,;19.89,-23.75,;18.57,-26.07,;14.56,-23.79,;13.23,-24.56,;11.9,-23.79,;14.55,-22.24,;13.22,-21.5,;13.2,-19.96,;14.55,-19.18,;14.54,-17.65,;15.87,-16.89,;17.2,-17.66,;17.19,-19.19,;15.87,-19.94,;15.88,-21.48,;15.87,-23.02,)|