Reaction Details Report a problem with these data
Target
Orexin/Hypocretin receptor type 1
Ligand
BDBM50121764
Substrate
n/a
Meas. Tech.
ChEMBL_323053 (CHEMBL857324)
EC50
7.9±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:
BDBM50121764
Synonyms:
CHEMBL411116 | [D-Ser18]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:79.79,74.75,124.124,56.56,41.41,104.104,2.2,8.12,186.188,20.20,88.88,wD:132.132,68.68,156.156,192.194,46.45,115.115,36.36,147.147,4.4,96.96,16.16,26.27,171.173,178.181,(17.1,-15.41,;17.1,-16.95,;15.77,-17.72,;14.43,-16.95,;15.77,-19.26,;17.1,-20.03,;18.43,-19.26,;18.43,-17.72,;19.77,-20.03,;19.77,-21.57,;18.43,-22.34,;18.43,-23.88,;17.1,-21.57,;21.1,-19.26,;22.44,-20.03,;22.44,-21.57,;23.78,-19.26,;25.11,-20.03,;26.44,-19.26,;26.44,-17.72,;27.78,-20.03,;29.11,-19.26,;27.78,-21.57,;26.44,-22.34,;26.45,-23.88,;25.13,-24.66,;23.78,-17.72,;25.11,-16.95,;22.44,-16.95,;14.43,-20.03,;14.43,-21.57,;13.11,-19.27,;11.78,-20.04,;10.44,-19.27,;10.44,-17.73,;9.1,-20.04,;7.77,-19.27,;7.77,-17.73,;6.43,-20.04,;6.43,-21.58,;5.1,-19.27,;3.77,-20.04,;3.77,-21.58,;2.43,-19.27,;2.43,-17.73,;1.1,-20.04,;-.23,-19.27,;-.23,-17.73,;-1.57,-16.96,;-2.79,-17.9,;-4.06,-17.02,;-3.62,-15.55,;-2.09,-15.51,;-1.57,-20.04,;-1.57,-21.58,;-2.9,-19.27,;-4.24,-20.04,;-4.24,-21.58,;-5.57,-22.35,;-6.91,-21.58,;-5.57,-23.89,;-5.57,-19.27,;-5.57,-17.73,;-6.91,-20.04,;-8.23,-19.28,;-8.23,-17.74,;-6.9,-16.97,;-9.57,-16.97,;-9.53,-15.45,;-10.82,-14.65,;-10.78,-13.11,;-8.17,-14.71,;-6.86,-15.52,;-8.13,-13.17,;-6.8,-12.4,;-6.8,-10.86,;-5.46,-13.17,;-5.46,-14.71,;-4.13,-12.4,;-4.14,-10.86,;-5.48,-10.1,;-5.49,-8.56,;-6.83,-7.8,;-8.14,-8.58,;-6.83,-6.26,;-2.8,-10.09,;-2.82,-8.55,;-1.47,-10.85,;-.14,-10.08,;-.14,-8.54,;1.2,-7.77,;1.2,-6.23,;2.53,-8.54,;1.2,-10.85,;1.2,-12.39,;2.54,-10.08,;3.87,-10.85,;3.87,-12.39,;5.21,-13.16,;5.21,-14.7,;6.54,-12.39,;5.21,-10.08,;5.21,-8.54,;6.54,-10.85,;7.87,-10.08,;7.87,-8.54,;9.21,-7.77,;9.21,-6.23,;10.55,-5.48,;11.88,-6.25,;13.22,-5.48,;11.89,-7.79,;9.21,-10.85,;9.21,-12.39,;10.53,-10.07,;11.87,-10.84,;11.87,-12.38,;13.21,-13.15,;13.21,-14.69,;14.54,-15.46,;11.87,-15.46,;13.21,-10.07,;13.21,-8.53,;14.54,-10.84,;15.87,-10.07,;15.87,-8.53,;17.21,-7.76,;17.21,-6.22,;18.54,-8.53,;17.21,-10.84,;17.21,-12.38,;18.54,-10.07,;19.87,-10.84,;19.87,-12.38,;21.21,-13.15,;21.21,-14.69,;22.55,-15.46,;23.88,-14.69,;25.22,-15.46,;23.88,-13.16,;21.21,-10.07,;21.21,-8.53,;22.54,-10.84,;23.88,-10.09,;23.88,-8.54,;22.55,-7.78,;25.21,-7.78,;25.22,-6.24,;26.56,-5.48,;26.57,-3.93,;27.91,-3.18,;27.92,-1.64,;29.24,-3.96,;23.89,-5.45,;22.55,-6.21,;23.91,-3.91,;22.58,-3.14,;22.59,-1.62,;23.93,-.85,;23.93,.69,;25.26,-1.62,;21.24,-3.91,;21.24,-5.45,;19.9,-3.14,;18.57,-3.91,;17.24,-3.14,;15.91,-3.92,;17.24,-1.6,;18.49,-.69,;18.01,.77,;16.47,.77,;15.99,-.69,;14.67,-1.48,;14.68,-3.02,;13.32,-.73,;12.85,.73,;11.3,.73,;10.83,-.73,;12.08,-1.64,;12.08,-3.18,;13.41,-3.95,;10.73,-3.96,;9.4,-3.19,;8.06,-3.96,;8.06,-5.5,;6.73,-3.19,;5.4,-3.96,;5.4,-5.5,;4.06,-6.27,;4.06,-3.19,;4.06,-1.65,;2.74,-3.96,;1.41,-3.19,;1.41,-1.65,;.07,-.88,;.07,.66,;-1.25,1.43,;-2.59,.66,;-3.92,1.43,;-2.59,-.88,;.07,-3.96,;-1.27,-3.19,;.07,-5.5,)|
Structure:
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