Reaction Details Report a problem with these data
Target
Beta-2 adrenergic receptor
Ligand
BDBM200743
Substrate
n/a
Meas. Tech.
Adrenergic Receptor Binding Assay
Temperature
298.15±n/a K
IC50
220±n/a nM
Comments
extracted
Citation
 Aiguade Bosch, J; Gual Roig, S; Prat Quinones, M; Puig Duran, C Cyclohexylamine derivatives having β2 adrenergic agonist and M3 muscarinic antagonist activities US Patent  US9233108 Publication Date 1/12/2016 
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:
BDBM200743
Synonyms:
US9233108, 4
Type:
Small organic molecule
Emp. Form.:
C40H44N4O6S2
Mol. Mass.:
740.931
SMILES:
CN(CCCn1ccc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc12)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |wU:34.41,wD:14.14,31.34,(6.72,6.42,;5.21,6.1,;4.73,4.64,;5.76,3.5,;5.29,2.03,;6.32,.89,;7.85,1.05,;8.48,-.36,;7.33,-1.39,;7.33,-2.93,;6,-3.7,;6,-5.24,;7.33,-6.01,;7.33,-7.55,;8.67,-8.32,;10,-7.55,;8.67,-9.86,;7.33,-10.63,;7.33,-12.17,;8.67,-12.94,;8.67,-14.48,;10,-12.17,;11.33,-12.94,;12.67,-12.17,;14,-12.94,;12.67,-10.63,;11.33,-9.86,;10,-10.63,;4.67,-2.93,;4.67,-1.39,;6,-.62,;4.18,7.25,;4.66,8.71,;3.62,9.86,;2.12,9.54,;1.64,8.07,;2.67,6.93,;1.09,10.68,;-.42,10.36,;-.89,8.9,;-1.45,11.51,;-.3,12.54,;-2.48,12.65,;-4.01,12.49,;-4.64,13.9,;-3.49,14.93,;-2.16,14.16,;-2.59,10.48,;-2.43,8.94,;-3.84,8.32,;-4.87,9.46,;-4.1,10.8,)|
Structure:
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