Reaction Details Report a problem with these data
Target
Polymerase basic protein 2
Ligand
BDBM50050710
Substrate
n/a
Meas. Tech.
ChEMBL_1458393 (CHEMBL3369823)
Kd
<5.0±n/a nM
Citation
 Clark, MP; Ledeboer, MW; Davies, I; Byrn, RA; Jones, SM; Perola, E; Tsai, A; Jacobs, M; Nti-Addae, K; Bandarage, UK; Boyd, MJ; Bethiel, RS; Court, JJ; Deng, H; Duffy, JP; Dorsch, WA; Farmer, LJ; Gao, H; Gu, W; Jackson, K; Jacobs, DH; Kennedy, JM; Ledford, B; Liang, J; Maltais, F; Murcko, M; Wang, T; Wannamaker, MW; Bennett, HB; Leeman, JR; McNeil, C; Taylor, WP; Memmott, C; Jiang, M; Rijnbrand, R; Bral, C; Germann, U; Nezami, A; Zhang, Y; Salituro, FG; Bennani, YL; Charifson, PS Discovery of a novel, first-in-class, orally bioavailable azaindole inhibitor (VX-787) of influenza PB2. J Med Chem 57:6668-78 (2014) [PubMed]  Article 
Target
Name:
Polymerase basic protein 2
Synonyms:
PB2 | PB2_I34A1 | Polymerase basic protein 2 | RNA-directed RNA polymerase subunit P3
Type:
PROTEIN
Mol. Mass.:
86120.80
Organism:
Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
Description:
ChEMBL_109460
Residue:
759
Sequence:
MERIKELRNLMSQSRTREILTKTTVDHMAIIKKYTSGRQEKNPALRMKWMMAMKYPITADKRITEMIPERNEQGQTLWSKMNDAGSDRVMVSPLAVTWWNRNGPITNTVHYPKIYKTYFERVERLKHGTFGPVHFRNQVKIRRRVDINPGHADLSAKEAQDVIMEVVFPNEVGARILTSESQLTITKEKKEELQDCKISPLMVAYMLERELVRKTRFLPVAGGTSSVYIEVLHLTQGTCWEQMYTPGGEVRNDDVDQSLIIAARNIVRRAAVSADPLASLLEMCHSTQIGGIRMVDILRQNPTEEQAVDICKAAMGLRISSSFSFGGFTFKRTSGSSVKREEEVLTGNLQTLKIRVHEGYEEFTMVGRRATAILRKATRRLIQLIVSGRDEQSIAEAIIVAMVFSQEDCMIKAVRGDLNFVNRANQRLNPMHQLLRHFQKDAKVLFQNWGVEPIDNVMGMIGILPDMTPSIEMSMRGVRISKMGVDEYSSTERVVVSIDRFLRIRDQRGNVLLSPEEVSETQGTEKLTITYSSSMMWEINGPESVLVNTYQWIIRNWETVKIQWSQNPTMLYNKMEFEPFQSLVPKAIRGQYSGFVRTLFQQMRDVLGTFDTAQIIKLLPFAAAPPKQSRMQFSSFTVNVRGSGMRILVRGNSPVFNYNKATKRLTVLGKDAGTLTEDPDEGTAGVESAVLRGFLILGKEDKRYGPALSINELSNLAKGEKANVLIGQGDVVLVMKRKRDSSILTDSQTATKRIRMAIN
  
Inhibitor
Name:
BDBM50050710
Synonyms:
CHEMBL3318006
Type:
Small organic molecule
Emp. Form.:
C20H19ClFN5O2
Mol. Mass.:
415.849
SMILES:
OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(Cl)cc12 |r,wU:3.2,wD:10.12,(29.25,-16.63,;27.75,-17,;26.69,-15.88,;27.31,-18.47,;28.37,-19.59,;27.93,-21.07,;26.43,-21.42,;25.38,-20.31,;26.46,-19.21,;26.86,-20.7,;25.82,-18.84,;24.76,-17.72,;23.26,-18.08,;22.83,-19.55,;21.33,-19.91,;20.27,-18.8,;20.71,-17.32,;22.2,-16.96,;22.64,-15.49,;20.89,-21.39,;21.83,-22.61,;20.96,-23.89,;19.49,-23.45,;18.17,-24.25,;16.82,-23.52,;16.78,-21.98,;15.43,-21.24,;18.09,-21.17,;19.44,-21.91,)|
Structure:
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