Reaction Details  Report a problem with these data
Target
Orexin/Hypocretin receptor type 1
Ligand
BDBM50586149
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:
BDBM50586149
Synonyms:
CHEMBL5083834
Type:
Small organic molecule
Emp. Form.:
C19H36N2O4S
Mol. Mass.:
388.565
SMILES:
CC(C)[C@@H]1CC[C@@H](CC1)OC[C@H]1[C@H](CCCN1C(C)=O)N(C)S(C)(=O)=O |r,wU:12.21,11.11,6.9,3.2,(-6,3.08,;-4.67,3.85,;-4.67,5.39,;-3.33,3.08,;-3.33,1.54,;-2,.77,;-.67,1.54,;-.67,3.08,;-2,3.85,;.67,.77,;.67,-.77,;2,-1.54,;3.33,-.77,;4.67,-1.54,;4.67,-3.08,;3.33,-3.85,;2,-3.08,;.67,-3.85,;-.67,-3.08,;.67,-5.39,;3.33,.77,;2,1.54,;4.67,1.54,;6,.77,;5.44,2.88,;3.9,2.88,)|
Structure:
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