Reaction Details  Report a problem with these data
Target
Orexin/Hypocretin receptor type 1
Ligand
BDBM50586148
Substrate
n/a
Meas. Tech.
ChEMBL_2165224 (CHEMBL5050085)
EC50
>100000±n/a nM
Citation
 Fujimoto, T; Rikimaru, K; Fukuda, K; Sugimoto, H; Masuda, K; Ohyabu, N; Banno, Y; Tokunaga, N; Kawamoto, T; Tomata, Y; Kumagai, Y; Iida, M; Nagano, Y; Yoneyama-Hirozane, M; Shimizu, Y; Sasa, K; Ishikawa, T; Yukitake, H; Ito, M; Aoyama, K; Matsumoto, T Discovery of TAK-925 as a Potent, Selective, and Brain-Penetrant Orexin 2 Receptor Agonist. ACS Med Chem Lett 13:457-462 (2022) [PubMed]  Article
Target
Name:
Orexin/Hypocretin receptor type 1
Synonyms:
HCRTR1 | Hypocretin receptor type 1 | OX1R_HUMAN | Orexin receptor type 1 | Orexin receptor type 1 (OR 1) | Orexin receptor type 1 (OR-1) | Orexin receptor type 1 (OX1) | Orexin receptor type 1 (OX1R) | Orexin receptor type 1 (OxR1) | Ox1r
Type:
Protein
Mol. Mass.:
47554.50
Organism:
Homo sapiens (Human)
Description:
O43613
Residue:
425
Sequence:
MEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP
  
Inhibitor
Name:
BDBM50586148
Synonyms:
CHEMBL5091670
Type:
Small organic molecule
Emp. Form.:
C19H36N2O4S
Mol. Mass.:
388.565
SMILES:
CCS(=O)(=O)N[C@@H]1CCCN([C@H]1CO[C@H]1CC[C@@H](CC1)C(C)C)C(C)=O |r,wU:11.12,14.14,wD:6.5,17.21,(6.67,1.54,;5.33,.77,;4,1.54,;4.77,2.88,;3.23,2.88,;2.67,.77,;2.67,-.77,;4,-1.54,;4,-3.08,;2.67,-3.85,;1.33,-3.08,;1.33,-1.54,;-0,-.77,;-0,.77,;-1.33,1.54,;-2.67,.77,;-4,1.54,;-4,3.08,;-2.67,3.85,;-1.33,3.08,;-5.34,3.85,;-6.67,3.08,;-5.34,5.39,;-0,-3.85,;-1.33,-3.08,;-0,-5.39,)|
Structure:
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