Reaction Details Report a problem with these data
Target
Orexin/Hypocretin receptor type 1
Ligand
BDBM604087
Substrate
n/a
Meas. Tech.
Scintillation Proximity Assay (SPA) Binding Assay
Ki
2.57±n/a nM
Citation
 Micheli, F; Bertani, B; Gibson, KR; Di Fabio, R; Raveglia, L; Zanaletti, R; Cremonesi, S; Pozzan, A; Semeraro, T; Tarsi, L; Luker, TJ Substituted 2-azabicyclo[3.1.1]heptane and 2-azabicyclo[3.2.1]octane derivatives as orexin receptor antagonists US Patent  US11660293 Publication Date 5/30/2023 
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:
BDBM604087
Synonyms:
US11660293, Example 203 | US11660293, Example 205
Type:
Small organic molecule
Emp. Form.:
C22H21ClF3N7O
Mol. Mass.:
491.897
SMILES:
C[C@@H]1C2CC(C2)N(C1CNc1cnc(cn1)C(F)(F)F)C(=O)c1cc(Cl)ccc1-n1nccn1 |r,wU:1.0,(,4.78,;-1.33,4.01,;-2.67,4.78,;-4,4.01,;-4,2.47,;-2.67,3.24,;-2.67,1.7,;-1.33,2.47,;,1.7,;1.33,2.47,;2.67,1.7,;2.67,.16,;4,-.61,;5.33,.16,;5.33,1.7,;4,2.47,;6.67,-.61,;8,.16,;6.67,-2.15,;8,-1.38,;-2.67,.16,;-1.33,-.61,;-4,-.61,;-5.33,.16,;-6.67,-.61,;-8,.16,;-6.67,-2.15,;-5.33,-2.92,;-4,-2.15,;-2.67,-2.92,;-2.51,-4.46,;-1,-4.78,;-.23,-3.44,;-1.26,-2.3,)|
Structure:
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