Reaction Details Report a problem with these data
Target
Polymerase basic protein 2
Ligand
BDBM50507228
Substrate
n/a
Meas. Tech.
ChEMBL_1829449 (CHEMBL4329323)
EC50
0.500000±n/a nM
Citation
 Xiong, J; Wang, J; Hu, G; Zhao, W; Li, J Design, synthesis and biological evaluation of novel, orally bioavailable pyrimidine-fused heterocycles as influenza PB2 inhibitors. Eur J Med Chem 162:249-265 (2019) [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:
BDBM50507228
Synonyms:
CHEMBL4434862
Type:
Small organic molecule
Emp. Form.:
C21H19FN6O2S
Mol. Mass.:
438.478
SMILES:
OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(nc2ccsc12)-c1n[nH]c2ncc(F)cc12 |r,wU:3.2,wD:10.12,(9.79,-17.85,;11.13,-18.61,;12.46,-17.83,;11.14,-20.16,;12.49,-20.92,;12.5,-22.47,;11.16,-23.25,;9.83,-22.49,;10.59,-21.2,;11.71,-22.1,;9.82,-20.94,;8.49,-20.19,;7.18,-20.96,;7.65,-22.41,;6.63,-23.55,;5.13,-23.25,;4.65,-21.8,;3.24,-21.17,;3.4,-19.64,;4.91,-19.32,;5.68,-20.65,;7.12,-25.01,;6.22,-26.26,;7.13,-27.51,;8.59,-27.02,;9.93,-27.79,;11.27,-27.02,;11.26,-25.47,;12.6,-24.69,;9.93,-24.7,;8.59,-25.48,)|
Structure:
Search PDB for entries with ligand similarity: