Reaction Details Report a problem with these data
Target
Beta-2 adrenergic receptor
Ligand
BDBM50595426
Substrate
n/a
Meas. Tech.
ChEMBL_2216668 (CHEMBL5129800)
Ki
0.025119±n/a nM
Citation
 Carzaniga, L; Linney, ID; Rizzi, A; Delcanale, M; Schmidt, W; Knight, CK; Pastore, F; Miglietta, D; Carnini, C; Cesari, N; Riccardi, B; Mileo, V; Venturi, L; Moretti, E; Blackaby, WP; Patacchini, R; Accetta, A; Biagetti, M; Bassani, F; Tondelli, M; Murgo, A; Battipaglia, L; Villetti, G; Puccini, P; Catinella, S; Civelli, M; Rancati, F Discovery of Clinical Candidate CHF-6366: A Novel Super-soft Dual Pharmacology Muscarinic Antagonist and ? J Med Chem 65:10233-10250 (2022) [PubMed]  Article 
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:
BDBM50595426
Synonyms:
CHEMBL5193853
Type:
Small organic molecule
Emp. Form.:
C44H48N4O8
Mol. Mass.:
760.8739
SMILES:
O[C@@H](CNCCCCOC(=O)c1cccc(COc2cccc(c2)[C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:1.0,wD:24.25,29.29,(-13.81,.82,;-12.39,.23,;-11.16,1.16,;-9.74,.56,;-8.52,1.49,;-7.1,.89,;-5.87,1.82,;-4.45,1.23,;-3.22,2.16,;-1.8,1.56,;-1.61,.03,;-.58,2.49,;-.77,4.02,;.46,4.95,;1.88,4.35,;2.07,2.82,;3.49,2.22,;3.68,.7,;5.1,.1,;5.29,-1.43,;6.71,-2.03,;7.94,-1.1,;7.75,.43,;6.33,1.03,;8.98,1.36,;10.4,.76,;10.59,-.76,;9.36,-1.69,;12.01,-1.36,;12.2,-2.89,;10.97,-3.82,;11.16,-5.35,;11.72,-4.04,;13.07,-4.8,;13.62,-3.49,;13.81,-5.02,;12.58,-5.95,;8.78,2.89,;7.36,3.49,;7.17,5.02,;8.4,5.95,;9.82,5.35,;10.01,3.82,;.84,1.89,;-12.39,-1.31,;-13.73,-2.09,;-13.72,-3.63,;-12.39,-4.39,;-12.39,-5.93,;-11.06,-3.62,;-9.72,-4.39,;-8.4,-3.62,;-7.06,-4.39,;-8.4,-2.09,;-9.73,-1.32,;-11.06,-2.08,)|
Structure:
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