Reaction Details Report a problem with these data
Target
Orexin/Hypocretin receptor type 1
Ligand
BDBM50121777
Substrate
n/a
Meas. Tech.
ChEMBL_323053 (CHEMBL857324)
EC50
1.2±n/a nM
Citation
 Asahi, S; Egashira, S; Matsuda, M; Iwaasa, H; Kanatani, A; Ohkubo, M; Ihara, M; Morishima, 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:
BDBM50121777
Synonyms:
CHEMBL265746 | [D-Ser2]orexin-B
Type:
Small organic molecule
Emp. Form.:
C123H212N44O35S
Mol. Mass.:
2899.338
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](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,20.20,88.88,wD:132.132,156.156,192.194,115.115,46.45,186.188,147.147,36.36,4.4,96.96,16.16,26.27,171.173,178.181,(18.15,-20.11,;18.15,-21.65,;16.82,-22.42,;15.48,-21.65,;16.82,-23.96,;18.15,-24.73,;19.49,-23.96,;19.49,-22.42,;20.83,-24.73,;20.83,-26.27,;19.49,-27.04,;19.49,-28.58,;18.16,-26.27,;22.16,-23.96,;23.49,-24.73,;23.49,-26.27,;24.83,-23.96,;26.16,-24.73,;27.49,-23.96,;27.49,-22.42,;28.83,-24.73,;30.17,-23.96,;28.83,-26.27,;27.49,-27.04,;27.5,-28.58,;26.18,-29.36,;24.83,-22.42,;26.16,-21.65,;23.49,-21.65,;15.48,-24.73,;15.48,-26.27,;14.16,-23.97,;12.83,-24.74,;11.49,-23.97,;11.49,-22.43,;10.16,-24.74,;8.83,-23.97,;8.83,-22.43,;7.49,-24.74,;7.49,-26.28,;6.15,-23.97,;4.82,-24.74,;4.82,-26.28,;3.48,-23.97,;3.48,-22.43,;2.15,-24.74,;.82,-23.97,;.82,-22.43,;-.52,-21.66,;-1.74,-22.6,;-3.01,-21.73,;-2.57,-20.25,;-1.04,-20.21,;-.52,-24.74,;-.52,-26.28,;-1.85,-23.97,;-3.18,-24.74,;-3.18,-26.28,;-4.52,-27.05,;-5.85,-26.28,;-4.52,-28.59,;-4.52,-23.97,;-4.52,-22.43,;-5.86,-24.74,;-7.18,-23.99,;-7.18,-22.44,;-5.85,-21.67,;-8.52,-21.67,;-8.48,-20.16,;-9.77,-19.35,;-9.73,-17.81,;-7.12,-19.41,;-5.81,-20.22,;-7.08,-17.87,;-5.75,-17.1,;-5.75,-15.56,;-4.41,-17.87,;-4.41,-19.41,;-3.08,-17.1,;-3.09,-15.56,;-4.43,-14.81,;-4.44,-13.26,;-5.78,-12.5,;-7.09,-13.29,;-5.78,-10.96,;-1.75,-14.79,;-1.77,-13.25,;-.42,-15.55,;.91,-14.78,;.91,-13.24,;2.25,-12.47,;2.25,-10.93,;3.58,-13.24,;2.25,-15.55,;2.25,-17.09,;3.59,-14.78,;4.92,-15.55,;4.92,-17.09,;6.26,-17.86,;6.26,-19.4,;7.59,-17.09,;6.26,-14.78,;6.26,-13.24,;7.59,-15.55,;8.92,-14.78,;8.92,-13.24,;10.26,-12.47,;10.26,-10.93,;11.6,-10.18,;12.93,-10.95,;14.27,-10.18,;12.94,-12.49,;10.26,-15.55,;10.26,-17.09,;11.59,-14.78,;12.92,-15.55,;12.92,-17.09,;14.26,-17.86,;14.26,-19.4,;15.59,-20.17,;12.92,-20.17,;14.26,-14.78,;14.26,-13.24,;15.59,-15.55,;16.92,-14.78,;16.92,-13.24,;18.26,-12.47,;18.26,-10.93,;19.59,-13.24,;18.26,-15.55,;18.26,-17.09,;19.59,-14.78,;20.92,-15.55,;20.92,-17.09,;22.26,-17.86,;22.26,-19.4,;23.6,-20.17,;24.93,-19.4,;26.27,-20.17,;24.94,-17.86,;22.26,-14.78,;22.26,-13.24,;23.6,-15.55,;24.93,-14.79,;24.94,-13.25,;23.6,-12.48,;26.26,-12.48,;26.28,-10.94,;27.62,-10.18,;27.62,-8.64,;28.96,-7.88,;28.98,-6.34,;30.29,-8.66,;24.94,-10.16,;23.61,-10.92,;24.96,-8.62,;23.63,-7.85,;23.64,-6.32,;24.98,-5.55,;24.98,-4.01,;26.31,-6.32,;22.29,-8.62,;22.29,-10.16,;20.96,-7.84,;19.62,-8.61,;18.3,-7.85,;16.97,-8.62,;18.29,-6.31,;19.54,-5.39,;19.06,-3.93,;17.52,-3.93,;17.05,-5.39,;15.72,-6.18,;15.73,-7.72,;14.37,-5.43,;13.9,-3.97,;12.36,-3.97,;11.88,-5.43,;13.13,-6.34,;13.13,-7.88,;14.46,-8.65,;11.79,-8.66,;10.46,-7.89,;9.12,-8.66,;9.12,-10.2,;7.78,-7.89,;6.45,-8.66,;6.45,-10.2,;5.11,-10.97,;5.11,-7.89,;5.11,-6.35,;3.79,-8.66,;2.46,-7.89,;2.46,-6.35,;1.12,-5.58,;1.12,-4.04,;-.2,-3.27,;-1.54,-4.04,;-2.87,-3.27,;-1.54,-5.58,;1.12,-8.66,;-.22,-7.89,;1.12,-10.2,)|
Structure:
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