Reaction Details Report a problem with these data
Target
Orexin/Hypocretin receptor type 1
Ligand
BDBM50121778
Substrate
n/a
Meas. Tech.
ChEMBL_323053 (CHEMBL857324)
EC50
1.3±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:
BDBM50121778
Synonyms:
CHEMBL265423 | [D-Ala3]orexin-B
Type:
Small organic molecule
Emp. Form.:
C124H214N44O35S
Mol. Mass.:
2913.365
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)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,187.189,20.20,88.88,182.185,wD:132.132,156.156,193.195,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,171.173,178.181,(17.74,-19.9,;17.74,-21.44,;16.41,-22.21,;15.07,-21.44,;16.41,-23.75,;17.74,-24.52,;19.08,-23.75,;19.08,-22.21,;20.42,-24.52,;20.42,-26.06,;19.08,-26.83,;19.08,-28.37,;17.75,-26.06,;21.75,-23.75,;23.08,-24.52,;23.08,-26.06,;24.42,-23.75,;25.75,-24.52,;27.08,-23.75,;27.08,-22.21,;28.42,-24.52,;29.76,-23.75,;28.42,-26.06,;27.08,-26.83,;27.09,-28.37,;25.77,-29.15,;24.42,-22.21,;25.75,-21.44,;23.08,-21.44,;15.07,-24.52,;15.07,-26.06,;13.75,-23.76,;12.42,-24.53,;11.08,-23.76,;11.08,-22.22,;9.75,-24.53,;8.42,-23.76,;8.42,-22.22,;7.08,-24.53,;7.08,-26.07,;5.74,-23.76,;4.41,-24.53,;4.41,-26.07,;3.07,-23.76,;3.07,-22.22,;1.74,-24.53,;.41,-23.76,;.41,-22.22,;-.93,-21.45,;-2.15,-22.39,;-3.42,-21.52,;-2.98,-20.04,;-1.44,-20,;-.93,-24.53,;-.93,-26.07,;-2.26,-23.76,;-3.59,-24.53,;-3.59,-26.07,;-4.93,-26.84,;-6.26,-26.07,;-4.93,-28.38,;-4.93,-23.76,;-4.93,-22.22,;-6.26,-24.53,;-7.59,-23.78,;-7.59,-22.23,;-6.25,-21.46,;-8.92,-21.46,;-8.89,-19.94,;-10.18,-19.14,;-10.14,-17.6,;-7.53,-19.2,;-6.22,-20.01,;-7.49,-17.66,;-6.16,-16.89,;-6.16,-15.35,;-4.82,-17.66,;-4.82,-19.2,;-3.49,-16.89,;-3.5,-15.35,;-4.84,-14.6,;-4.85,-13.05,;-6.18,-12.29,;-7.5,-13.08,;-6.19,-10.75,;-2.16,-14.58,;-2.18,-13.04,;-.82,-15.34,;.51,-14.57,;.51,-13.03,;1.85,-12.26,;1.85,-10.72,;3.18,-13.03,;1.85,-15.34,;1.85,-16.88,;3.18,-14.57,;4.51,-15.34,;4.51,-16.88,;5.85,-17.65,;5.85,-19.19,;7.18,-16.88,;5.85,-14.57,;5.85,-13.03,;7.18,-15.34,;8.51,-14.57,;8.51,-13.03,;9.85,-12.26,;9.85,-10.72,;11.19,-9.97,;12.53,-10.74,;13.86,-9.97,;12.53,-12.28,;9.85,-15.34,;9.85,-16.88,;11.18,-14.57,;12.51,-15.34,;12.51,-16.88,;13.85,-17.65,;13.85,-19.18,;15.18,-19.95,;12.51,-19.95,;13.85,-14.57,;13.85,-13.03,;15.18,-15.34,;16.51,-14.57,;16.51,-13.03,;17.85,-12.26,;17.85,-10.72,;19.18,-13.03,;17.85,-15.34,;17.85,-16.88,;19.18,-14.57,;20.51,-15.34,;20.51,-16.88,;21.85,-17.65,;21.85,-19.18,;23.19,-19.95,;24.52,-19.19,;25.86,-19.96,;24.53,-17.65,;21.85,-14.57,;21.85,-13.03,;23.19,-15.34,;24.52,-14.58,;24.53,-13.04,;23.19,-12.27,;25.85,-12.27,;25.87,-10.73,;27.2,-9.97,;27.21,-8.43,;28.55,-7.67,;28.57,-6.13,;29.88,-8.45,;24.53,-9.95,;23.2,-10.71,;24.55,-8.41,;23.22,-7.64,;23.23,-6.11,;24.57,-5.34,;24.57,-3.8,;25.9,-6.11,;21.88,-8.41,;21.88,-9.95,;20.55,-7.64,;19.21,-8.41,;17.89,-7.64,;16.56,-8.41,;17.88,-6.1,;19.13,-5.18,;18.65,-3.72,;17.11,-3.72,;16.64,-5.18,;15.31,-5.97,;15.32,-7.51,;13.96,-5.22,;13.49,-3.76,;11.95,-3.76,;11.47,-5.22,;12.72,-6.13,;12.72,-7.67,;14.05,-8.44,;11.38,-8.45,;10.05,-7.68,;10.05,-6.14,;8.71,-8.45,;8.71,-9.99,;7.37,-7.68,;6.04,-8.45,;6.04,-9.99,;4.7,-10.76,;4.7,-7.68,;4.7,-6.14,;3.38,-8.45,;2.05,-7.68,;2.05,-6.14,;.71,-5.37,;.71,-3.83,;-.61,-3.06,;-1.94,-3.83,;-3.28,-3.06,;-1.95,-5.37,;.71,-8.45,;-.62,-7.68,;.71,-9.99,)|
Structure:
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