Reaction Details Report a problem with these data
Target
Hemagglutinin
Ligand
BDBM83797
Substrate
n/a
Meas. Tech.
ChEMBL_1987821 (CHEMBL4621368)
Kd
11100±n/a nM
Citation
 Wu, G; Yu, G; Yu, Y; Yang, S; Duan, Z; Wang, W; Liu, Y; Yu, R; Li, J; Zhu, T; Gu, Q; Li, D Chemoreactive-Inspired Discovery of Influenza A Virus Dual Inhibitor to Block Hemagglutinin-Mediated Adsorption and Membrane Fusion. J Med Chem 63:6924-6940 (2020) [PubMed]  Article 
Target
Name:
Hemagglutinin
Synonyms:
HA | HEMA_I34A1
Type:
PROTEIN
Mol. Mass.:
63355.67
Organism:
Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
Description:
ChEMBL_795514
Residue:
565
Sequence:
MKANLLVLLCALAAADADTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCRLKGIAPLQLGKCNIAGWLLGNPECDPLLPVRSWSYIVETPNSENGICYPGDFIDYEELREQLSSVSSFERFEIFPKESSWPNHNTNGVTAACSHEGKSSFYRNLLWLTEKEGSYPKLKNSYVNKKGKEVLVLWGIHHPPNSKEQQNLYQNENAYVSVVTSNYNRRFTPEIAERPKVRDQAGRMNYYWTLLKPGDTIIFEANGNLIAPMYAFALSRGFGSGIITSNASMHECNTKCQTPLGAINSSLPYQNIHPVTIGECPKYVRSAKLRMVTGLRNIPSIQSRGLFGAIAGFIEGGWTGMIDGWYGYHHQNEQGSGYAADQKSTQNAINGITNKVNTVIEKMNIQFTAVGKEFNKLEKRMENLNKKVDDGFLDIWTYNAELLVLLENERTLDFHDSNVKNLYEKVKSQLKNNAKEIGNGCFEFYHKCDNECMESVRNGTYDYPKYSEESKLNREKVDGVKLESMGIYQILAIYSTVASSLVLLVSLGAISFWMCSNGSLQCRICI
  
Inhibitor
Name:
BDBM83797
Synonyms:
6-Bromo-4-dimethylaminomethyl-5-hydroxy-1-methyl-2-phenylsulfanylmethyl-1H-indole-3-carboxylic acid ethyl ester | 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-3-indolecarboxylic acid ethyl ester | 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]indole-3-carboxylic acid ethyl ester | MLS000777586 | SMR000413980 | cid_131411 | ethyl 6-bromanyl-4-[(dimethylamino)methyl]-1-methyl-5-oxidanyl-2-(phenylsulfanylmethyl)indole-3-carboxylate | ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
Type:
Small organic molecule
Emp. Form.:
C22H25BrN2O3S
Mol. Mass.:
477.415
SMILES:
CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
Structure:
Search PDB for entries with ligand similarity: