Reaction Details Report a problem with these data
Target
Beta-2 adrenergic receptor
Ligand
BDBM50569297
Substrate
n/a
Meas. Tech.
ChEMBL_2108813 (CHEMBL4817488)
Ki
0.199526±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:
BDBM50569297
Synonyms:
CHEMBL4846536
Type:
Small organic molecule
Emp. Form.:
C41H52N4O6
Mol. Mass.:
696.8748
SMILES:
O[C@@H](CNCCCCCCCCCOc1cccc(c1)C(NC(=O)O[C@H]1CN2CCC1CC2)c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:1.0,wD:25.25,(48.77,-6.75,;50.1,-7.51,;51.43,-6.74,;52.77,-7.5,;54.1,-6.73,;55.44,-7.5,;56.77,-6.72,;58.11,-7.49,;59.44,-6.71,;60.77,-7.48,;62.1,-6.71,;63.44,-7.47,;64.77,-6.7,;66.11,-7.46,;67.44,-6.69,;67.43,-5.16,;68.75,-4.38,;70.1,-5.15,;70.1,-6.69,;68.77,-7.46,;71.44,-7.45,;72.77,-6.68,;74.11,-7.44,;74.11,-8.99,;75.44,-6.67,;76.77,-7.43,;76.77,-8.98,;78.1,-9.74,;79.43,-8.97,;79.43,-7.43,;78.09,-6.66,;78.85,-7.99,;77.32,-8.4,;71.44,-8.99,;70.11,-9.76,;70.11,-11.3,;71.45,-12.07,;72.78,-11.28,;72.77,-9.75,;50.11,-9.05,;48.78,-9.82,;48.78,-11.37,;50.11,-12.14,;50.11,-13.68,;51.44,-11.36,;52.77,-12.13,;54.11,-11.37,;55.44,-12.14,;54.12,-9.82,;52.78,-9.04,;51.44,-9.82,)|
Structure:
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