Reaction Details  Report a problem with these data
Target
Beta-2 adrenergic receptor
Ligand
BDBM339881
Substrate
n/a
Meas. Tech.
Binding Assay
IC50
220±n/a nM
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  US9757383 Publication Date 9/12/2017
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:
BDBM339881
Synonyms:
US9757383, Example 4 | trans-4-[{3-[5-({[(2R)-2-hydroxy-2-(8-hydroxy-2-ox-1,2-dihydroquinolin-5-yl)ethyl]amino}methyl)-1H-indol-1-yl]propyl}(methyl)amino]cyclohexyl hydroxy(di-2-thienyl)acetate
Type:
Small organic molecule
Emp. Form.:
C40H46N4O5S2
Mol. Mass.:
726.947
SMILES:
CN(CCCn1ccc2cc(CNC[C@H](O)c3ccc(O)c4NCC=Cc34)ccc12)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |wU:30.33,14.14,wD:33.40,c:24,(4.07,14.5,;2.56,14.18,;2.09,12.71,;3.12,11.57,;4.62,11.89,;5.65,10.75,;7.19,10.91,;7.81,9.5,;6.67,8.47,;6.67,6.93,;5.33,6.16,;5.33,4.62,;4,3.85,;4,2.31,;2.67,1.54,;1.33,2.31,;2.67,,;1.33,-.77,;1.33,-2.31,;2.67,-3.08,;2.67,-4.62,;4,-2.31,;5.33,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,;4,6.93,;4,8.47,;5.33,9.24,;1.53,15.32,;.03,15,;-1,16.15,;-.53,17.61,;.98,17.93,;2.01,16.79,;-1.56,18.76,;-3.06,18.44,;-3.54,16.97,;-4.1,19.58,;-5.24,18.55,;-5.13,20.73,;-4.81,22.23,;-6.14,23,;-7.28,21.97,;-6.66,20.57,;-2.95,20.61,;-1.44,20.29,;-.67,21.63,;-1.7,22.77,;-3.11,22.14,)|
Structure:
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