Reaction Details  Report a problem with these data
Target
Beta-2 adrenergic receptor
Ligand
BDBM339883
Substrate
n/a
Meas. Tech.
Binding Assay
IC50
34.0±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:
BDBM339883
Synonyms:
US9757383, Example 6 | trans-4-[{2-[{[4-({[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]amino}methyl)phenoxy]acetyl}(methyl)amino]ethyl}(methyl)amino]cyclohexyl hydroxy(di-2-thienyl)acetate
Type:
Small organic molecule
Emp. Form.:
C40H46N4O8S2
Mol. Mass.:
774.945
SMILES:
CN(CCN(C)C(=O)COc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)[C@H]1CC[C@@H](CC1)OC(=O)C(O)(c1cccs1)c1cccs1 |wU:33.35,17.17,wD:36.42,(-11.8,-7.7,;-13.34,-7.7,;-14.11,-9.03,;-13.34,-10.37,;-11.8,-10.37,;-11.03,-11.7,;-11.03,-9.03,;-10.87,-7.5,;-9.49,-9.03,;-8.72,-7.7,;-7.18,-7.7,;-6.41,-6.37,;-4.87,-6.37,;-4.1,-7.7,;-2.56,-7.7,;-1.79,-9.03,;-.25,-9.03,;.52,-10.37,;-.25,-11.7,;2.06,-10.37,;2.83,-11.7,;4.37,-11.7,;5.14,-10.37,;6.68,-10.37,;4.37,-9.03,;5.14,-7.7,;4.37,-6.37,;5.14,-5.03,;2.83,-6.37,;2.06,-7.7,;2.83,-9.03,;-4.87,-9.03,;-6.41,-9.03,;-14.11,-6.37,;-15.65,-6.37,;-16.42,-5.03,;-15.65,-3.7,;-14.11,-3.7,;-13.34,-5.03,;-16.42,-2.37,;-17.96,-2.37,;-18.73,-3.7,;-18.73,-1.03,;-20.06,-1.8,;-19.5,.3,;-18.87,1.71,;-20.01,2.74,;-21.35,1.97,;-21.03,.46,;-17.39,-.26,;-15.99,-.89,;-14.96,.26,;-15.73,1.59,;-17.23,1.27,)|
Structure:
Search PDB for entries with ligand similarity: