Reaction Details Report a problem with these data
Target
Beta-2 adrenergic receptor
Ligand
BDBM221899
Substrate
n/a
Meas. Tech.
Adrenergic Receptor Binding Assay
Temperature
298.15±n/a K
IC50
36±n/a nM
Comments
extracted
Citation
 Prat Quinones, M; Fonquerna Pou, S; Puig Duran, C; Lumeras Amador, W; Aiguade Bosch, J; Caturla Jovaloyes, JF Cyclohexylamine derivatives having β2 adrenergic agonist and M3 muscarinic antagonist activities US Patent  US9315463 Publication Date 4/19/2016 
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:
BDBM221899
Synonyms:
US9315463, 2
Type:
Small organic molecule
Emp. Form.:
C38H43N3O7S2
Mol. Mass.:
717.894
SMILES:
CN(CCOc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |r,wU:13.13,32.38,(4.61,3.07,;4.61,1.53,;3.27,.76,;1.94,1.53,;.61,.76,;-.73,1.53,;-2.06,.76,;-3.39,1.53,;-3.39,3.07,;-4.73,3.84,;-6.06,3.07,;-7.39,3.84,;-8.73,3.07,;-10.06,3.84,;-10.06,5.38,;-11.4,3.07,;-12.73,3.84,;-14.06,3.07,;-14.06,1.53,;-15.4,.76,;-12.73,.76,;-12.73,-.78,;-11.4,-1.55,;-11.4,-3.09,;-10.06,-.78,;-10.06,.76,;-11.4,1.53,;-2.06,3.84,;-.73,3.07,;5.94,.76,;5.94,-.78,;7.28,-1.55,;8.61,-.78,;8.61,.76,;7.28,1.53,;9.94,-1.55,;11.28,-.78,;11.28,.76,;12.61,-1.55,;13.94,-2.32,;13.38,-.22,;14.92,-.22,;15.4,1.25,;14.15,2.15,;12.9,1.25,;11.84,-2.89,;10.38,-3.36,;10.38,-4.9,;11.84,-5.38,;12.75,-4.13,)|
Structure:
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