Reaction Details Report a problem with these data
Target
Beta-2 adrenergic receptor
Ligand
BDBM50569298
Substrate
n/a
Meas. Tech.
ChEMBL_2108813 (CHEMBL4817488)
Ki
0.251189±n/a nM
Citation
 Rancati, F; Linney, ID; Rizzi, A; Delcanale, M; Knight, CK; Schmidt, W; Pastore, F; Riccardi, B; Mileo, V; Carnini, C; Cesari, N; Blackaby, WP; Patacchini, R; Carzaniga, L Discovery of a novel class of inhaled dual pharmacology muscarinic antagonist and ? Bioorg Med Chem Lett 41:0 (2021) [PubMed]  Article 
Target
Name:
Beta-2 adrenergic receptor
Synonyms:
ADRB2 | ADRB2R | ADRB2_HUMAN | B2AR | Beta-2 adrenoceptor | Beta-2 adrenoreceptor
Type:
n/a
Mol. Mass.:
46461.69
Organism:
Homo sapiens (Human)
Description:
P07550
Residue:
413
Sequence:
MGQPGNGSAFLLAPNGSHAPDHDVTQERDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKSEGRFHVQNLSQVEQDGRTGHGLRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRRSSLKAYGNGYSSNGNTGEQSGYHVEQEKENKLLCEDLPGTEDFVGHQGTVPSDNIDSQGRNCSTNDSLL
  
Inhibitor
Name:
BDBM50569298
Synonyms:
CHEMBL4878395
Type:
Small organic molecule
Emp. Form.:
C41H52N4O6
Mol. Mass.:
696.8748
SMILES:
O[C@@H](CNCCCCCCCCCOc1ccc(cc1)C(NC(=O)O[C@H]1CN2CCC1CC2)c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:1.0,25.25,(3.18,-8.47,;4.52,-9.24,;5.85,-8.47,;7.19,-9.23,;8.52,-8.46,;9.85,-9.22,;11.18,-8.45,;12.52,-9.22,;13.85,-8.44,;15.19,-9.21,;16.52,-8.43,;17.85,-9.2,;19.19,-8.43,;20.52,-9.19,;21.85,-8.42,;23.19,-9.19,;24.52,-8.41,;24.51,-6.87,;23.17,-6.11,;21.84,-6.88,;25.84,-6.1,;27.18,-6.86,;28.51,-6.08,;28.5,-4.54,;29.85,-6.84,;31.18,-6.06,;31.17,-4.53,;32.5,-3.76,;33.84,-4.53,;33.84,-6.07,;32.52,-6.84,;33.21,-5.48,;31.73,-5.09,;25.84,-4.56,;27.17,-3.79,;27.16,-2.25,;25.82,-1.48,;24.49,-2.27,;24.5,-3.8,;4.52,-10.78,;3.19,-11.55,;3.19,-13.09,;4.53,-13.86,;4.53,-15.4,;5.86,-13.09,;7.19,-13.86,;8.53,-13.09,;9.86,-13.87,;8.53,-11.55,;7.19,-10.77,;5.86,-11.54,)|
Structure:
Search PDB for entries with ligand similarity: