Target
Orexin/Hypocretin receptor type 1
Ligand
BDBM50121790
Substrate
n/a
Meas. Tech.
ChEMBL_323053 (CHEMBL857324)
EC50
2.3±n/a nM
Citation
 Asahi, SEgashira, SMatsuda, MIwaasa, HKanatani, AOhkubo, MIhara, MMorishima, H Development of an orexin-2 receptor selective agonist, [Ala(11), D-Leu(15)]orexin-B. Bioorg Med Chem Lett 13:111-3 (2002) [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:
BDBM50121790
Synonyms:
CHEMBL409456 | [Ala1]orexin-B
Type:
Small organic molecule
Emp. Form.:
C120H205N41O35S
Mol. Mass.:
2814.23
SMILES:
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O |wU:79.79,74.75,124.124,68.68,56.56,41.41,104.104,2.2,8.12,186.188,88.88,20.20,wD:156.156,192.195,115.115,46.45,147.147,36.36,4.4,96.96,16.16,26.27,171.173,178.181,132.132,(17.79,-12.87,;17.79,-14.41,;16.46,-15.18,;15.12,-14.41,;16.46,-16.72,;17.79,-17.49,;19.12,-16.72,;19.12,-15.18,;20.46,-17.49,;20.46,-19.03,;19.12,-19.8,;19.12,-21.34,;17.79,-19.03,;21.79,-16.72,;23.13,-17.49,;23.13,-19.03,;24.47,-16.72,;25.8,-17.49,;27.13,-16.72,;27.13,-15.18,;28.47,-17.49,;29.8,-16.72,;28.47,-19.03,;27.13,-19.8,;27.14,-21.34,;25.82,-22.12,;24.47,-15.18,;25.8,-14.41,;23.13,-14.41,;15.12,-17.49,;15.12,-19.03,;13.8,-16.73,;12.47,-17.5,;11.13,-16.73,;11.13,-15.19,;9.79,-17.5,;8.46,-16.73,;8.46,-15.19,;7.12,-17.5,;7.12,-19.04,;5.79,-16.73,;4.46,-17.5,;4.46,-19.04,;3.12,-16.73,;3.12,-15.19,;1.79,-17.5,;.46,-16.73,;.46,-15.19,;-.88,-14.42,;-2.1,-15.36,;-3.37,-14.49,;-2.94,-13.01,;-1.4,-12.97,;-.88,-17.5,;-.88,-19.04,;-2.22,-16.73,;-3.55,-17.5,;-3.55,-19.04,;-4.89,-19.81,;-6.22,-19.04,;-4.89,-21.35,;-4.89,-16.73,;-4.89,-15.19,;-6.22,-17.5,;-7.54,-16.75,;-7.54,-15.2,;-6.21,-14.43,;-8.88,-14.43,;-8.85,-12.92,;-10.14,-12.11,;-10.1,-10.57,;-7.48,-12.17,;-6.17,-12.98,;-7.45,-10.63,;-6.12,-9.86,;-6.12,-8.32,;-4.78,-10.63,;-4.78,-12.17,;-3.44,-9.86,;-3.46,-8.33,;-4.8,-7.57,;-4.81,-6.02,;-6.14,-5.26,;-7.45,-6.05,;-6.15,-3.72,;-2.11,-7.55,;-2.13,-6.01,;-.78,-8.32,;.55,-7.55,;.55,-6.01,;1.89,-5.24,;1.89,-3.7,;3.22,-6.01,;1.89,-8.32,;1.89,-9.86,;3.22,-7.54,;4.55,-8.31,;4.55,-9.85,;5.89,-10.62,;5.89,-12.16,;7.22,-9.85,;5.89,-7.54,;5.89,-6,;7.23,-8.32,;8.56,-7.55,;8.56,-6.01,;9.9,-5.24,;9.9,-3.7,;11.24,-2.94,;12.57,-3.71,;13.9,-2.94,;12.57,-5.25,;9.9,-8.32,;9.9,-9.86,;11.22,-7.54,;12.55,-8.31,;12.55,-9.85,;13.89,-10.62,;13.89,-12.16,;15.22,-12.93,;12.55,-12.93,;13.89,-7.54,;13.89,-6,;15.23,-8.31,;16.56,-7.54,;16.56,-6,;17.9,-5.23,;17.9,-3.69,;19.23,-6,;17.9,-8.31,;17.9,-9.85,;19.23,-7.54,;20.56,-8.31,;20.56,-9.85,;21.9,-10.62,;21.9,-12.16,;23.24,-12.93,;24.57,-12.16,;25.9,-12.93,;24.57,-10.62,;21.9,-7.54,;21.9,-6,;23.23,-8.31,;24.57,-7.55,;24.57,-6.01,;23.24,-5.24,;25.9,-5.24,;25.91,-3.7,;27.25,-2.94,;27.26,-1.4,;28.6,-.64,;28.61,.9,;29.93,-1.42,;24.58,-2.92,;23.24,-3.68,;24.59,-1.38,;23.26,-.61,;23.28,.92,;24.62,1.69,;24.62,3.23,;25.95,.92,;21.92,-1.38,;21.92,-2.92,;20.59,-.61,;19.26,-1.38,;17.93,-.61,;16.6,-1.38,;17.93,.93,;19.18,1.85,;18.7,3.31,;17.16,3.31,;16.68,1.85,;15.35,1.06,;15.37,-.48,;14.01,1.81,;13.53,3.27,;11.99,3.27,;11.52,1.81,;12.76,.9,;12.76,-.64,;14.1,-1.41,;11.42,-1.42,;10.09,-.65,;8.75,-1.42,;8.75,-2.96,;7.42,-.65,;6.09,-1.42,;6.09,-2.96,;4.75,-3.73,;4.75,-.65,;4.75,.89,;3.42,-1.42,;2.09,-.65,;2.09,.89,;.75,-1.42,;-.58,-.65,;.75,-2.96,)|
Structure:
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