Reaction Details Report a problem with these data
Target
Beta-2 adrenergic receptor
Ligand
BDBM50595403
Substrate
n/a
Meas. Tech.
ChEMBL_2216668 (CHEMBL5129800)
Ki
0.039811±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:
BDBM50595403
Synonyms:
CHEMBL5208201
Type:
Small organic molecule
Emp. Form.:
C44H48N4O8
Mol. Mass.:
760.8739
SMILES:
O[C@@H](CNCCCCOC(=O)c1ccc(COc2cccc(c2)C(NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)cc1)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:1.0,wD:28.28,(-14.67,-1.16,;-13.33,-1.93,;-12,-1.16,;-10.66,-1.93,;-9.33,-1.16,;-8,-1.93,;-6.66,-1.16,;-5.33,-1.93,;-3.99,-1.16,;-2.66,-1.93,;-2.66,-3.47,;-1.33,-1.16,;.01,-1.93,;1.34,-1.16,;1.34,.38,;2.67,1.15,;4.01,.38,;5.34,1.15,;6.67,.39,;8,1.16,;8,2.69,;6.67,3.46,;5.34,2.69,;6.67,5,;8,5.77,;9.34,5,;9.34,3.46,;10.67,5.77,;12.01,5,;12.01,3.46,;13.34,2.69,;14.67,3.46,;14.67,5,;13.34,5.77,;14.05,4.54,;12.63,3.93,;5.34,5.77,;5.34,7.31,;4,8.08,;2.67,7.31,;2.67,5.77,;4,5,;-0,1.15,;-1.33,.38,;-13.33,-3.47,;-14.67,-4.24,;-14.67,-5.78,;-13.33,-6.54,;-13.33,-8.08,;-12,-5.77,;-10.67,-6.54,;-9.34,-5.77,;-8.01,-6.54,;-9.34,-4.24,;-10.67,-3.47,;-12,-4.24,)|
Structure:
Search PDB for entries with ligand similarity: