Reaction Details Report a problem with these data
Target
Orexin/Hypocretin receptor type 1
Ligand
BDBM50121759
Substrate
n/a
Meas. Tech.
ChEMBL_323053 (CHEMBL857324)
EC50
2.7±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:
BDBM50121759
Synonyms:
CHEMBL438587 | [D-Leu15]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:74.75,68.68,56.56,124.124,41.41,2.2,104.104,8.12,186.188,20.20,79.79,wD:132.132,156.156,46.45,192.194,115.115,36.36,147.147,4.4,16.16,26.27,96.96,88.88,171.173,178.181,(17.33,-16.36,;17.33,-17.9,;16,-18.67,;14.66,-17.9,;16,-20.21,;17.33,-20.98,;18.66,-20.21,;18.66,-18.67,;20,-20.98,;20,-22.52,;18.66,-23.29,;18.66,-24.83,;17.33,-22.52,;21.33,-20.21,;22.66,-20.98,;22.66,-22.52,;24,-20.21,;25.33,-20.98,;26.67,-20.21,;26.67,-18.67,;28.01,-20.98,;29.34,-20.21,;28.01,-22.52,;26.67,-23.29,;26.68,-24.83,;25.35,-25.61,;24,-18.67,;25.33,-17.9,;22.66,-17.9,;14.66,-20.98,;14.66,-22.52,;13.33,-20.22,;12,-20.99,;10.66,-20.22,;10.66,-18.68,;9.33,-20.99,;8,-20.22,;8,-18.68,;6.66,-20.99,;6.66,-22.53,;5.33,-20.22,;4,-20.99,;4,-22.53,;2.66,-20.22,;2.66,-18.68,;1.32,-20.99,;-.01,-20.22,;-.01,-18.68,;-1.35,-17.91,;-2.57,-18.85,;-3.84,-17.98,;-3.4,-16.5,;-1.86,-16.46,;-1.35,-20.99,;-1.35,-22.53,;-2.68,-20.22,;-4.01,-20.99,;-4.01,-22.53,;-5.35,-23.3,;-6.68,-22.53,;-5.35,-24.84,;-5.35,-20.22,;-5.35,-18.68,;-6.68,-20.99,;-8,-20.24,;-8.01,-18.69,;-6.67,-17.92,;-9.34,-17.92,;-9.31,-16.4,;-10.6,-15.6,;-10.56,-14.06,;-7.95,-15.66,;-6.64,-16.47,;-7.91,-14.12,;-6.58,-13.35,;-6.58,-11.81,;-5.24,-14.12,;-5.24,-15.66,;-3.91,-13.35,;-3.92,-11.81,;-5.26,-11.05,;-5.27,-9.51,;-6.6,-8.75,;-7.92,-9.53,;-6.61,-7.21,;-2.58,-11.04,;-2.6,-9.5,;-1.24,-11.8,;.09,-11.03,;.09,-9.49,;1.43,-8.72,;1.43,-7.18,;2.76,-9.49,;1.43,-11.8,;1.43,-13.34,;2.76,-11.03,;4.09,-11.8,;4.09,-13.34,;5.43,-14.11,;5.43,-15.65,;6.76,-13.34,;5.43,-11.03,;5.43,-9.49,;6.77,-11.8,;8.1,-11.03,;8.1,-9.49,;9.44,-8.72,;9.44,-7.18,;10.78,-6.43,;12.11,-7.2,;13.44,-6.43,;12.11,-8.74,;9.44,-11.8,;9.44,-13.34,;10.76,-11.02,;12.09,-11.79,;12.09,-13.33,;13.43,-14.1,;13.43,-15.64,;14.76,-16.41,;12.09,-16.41,;13.43,-11.02,;13.43,-9.48,;14.76,-11.8,;16.1,-11.03,;16.1,-9.49,;17.43,-8.72,;17.43,-7.18,;18.77,-9.49,;17.43,-11.8,;17.43,-13.34,;18.77,-11.02,;20.1,-11.79,;20.1,-13.33,;21.44,-14.1,;21.44,-15.64,;22.77,-16.41,;24.11,-15.65,;25.44,-16.42,;24.11,-14.11,;21.44,-11.02,;21.44,-9.48,;22.77,-11.8,;24.11,-11.04,;24.11,-9.49,;22.78,-8.73,;25.44,-8.73,;25.45,-7.19,;26.79,-6.43,;26.8,-4.89,;28.14,-4.13,;28.15,-2.59,;29.47,-4.91,;24.12,-6.41,;22.78,-7.16,;24.13,-4.87,;22.8,-4.1,;22.82,-2.57,;24.16,-1.8,;24.16,-.26,;25.49,-2.57,;21.46,-4.87,;21.46,-6.41,;20.13,-4.09,;18.8,-4.86,;17.47,-4.09,;16.14,-4.87,;17.47,-2.55,;18.71,-1.64,;18.24,-.18,;16.7,-.18,;16.22,-1.64,;14.89,-2.43,;14.91,-3.97,;13.55,-1.68,;13.07,-.22,;11.53,-.22,;11.05,-1.68,;12.3,-2.59,;12.3,-4.13,;13.64,-4.9,;10.96,-4.91,;9.63,-4.14,;8.29,-4.91,;8.29,-6.45,;6.96,-4.14,;5.63,-4.91,;5.63,-6.45,;4.29,-7.22,;4.29,-4.14,;4.29,-2.6,;2.96,-4.91,;1.63,-4.14,;1.63,-2.6,;.29,-1.83,;.29,-.29,;-1.03,.48,;-2.36,-.29,;-3.69,.48,;-2.36,-1.83,;.29,-4.91,;-1.04,-4.14,;.29,-6.45,)|
Structure:
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