Reaction Details  Report a problem with these data
Target
Beta-2 adrenergic receptor
Ligand
BDBM200748
Substrate
n/a
Meas. Tech.
Binding Assay
IC50
5.70±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:
BDBM200748
Synonyms:
US9233108, 10 | US9757383, Example 10
Type:
Small organic molecule
Emp. Form.:
C41H47ClN4O9S2
Mol. Mass.:
839.416
SMILES:
COc1cc(OCC(=O)N(C)CCN(C)[C@H]2CC[C@@H](CC2)OC(=O)C(O)(c2cccs2)c2cccs2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |wU:18.21,wD:43.47,15.14,(14.69,-1.46,;16.03,-.69,;16.03,.85,;14.69,1.62,;14.69,3.16,;13.36,3.93,;12.03,3.16,;10.69,3.93,;10.69,5.47,;9.36,3.16,;9.36,1.62,;8.02,3.93,;6.69,3.16,;5.36,3.93,;5.36,5.47,;4.02,3.16,;2.69,3.93,;1.36,3.16,;1.36,1.62,;2.69,.85,;4.02,1.62,;.02,.85,;.02,-.69,;1.36,-1.46,;-1.31,-1.46,;-2.08,-.13,;-2.65,-2.23,;-2.81,-3.76,;-4.31,-4.08,;-5.08,-2.75,;-4.05,-1.6,;-.54,-2.79,;.99,-2.96,;1.31,-4.46,;-.02,-5.23,;-1.17,-4.2,;16.03,3.93,;16.03,5.47,;17.36,3.16,;17.36,1.62,;18.69,.85,;20.03,1.62,;21.36,.85,;22.69,1.62,;22.69,3.16,;24.03,.85,;24.03,-.69,;25.36,-1.46,;26.7,-.69,;28.03,-1.46,;26.7,.85,;28.03,1.62,;28.03,3.16,;29.36,3.93,;26.7,3.93,;25.36,3.16,;25.36,1.62,)|
Structure:
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