Reaction Details Report a problem with these data
Target
Orexin/Hypocretin receptor type 1
Ligand
BDBM50121763
Substrate
n/a
Meas. Tech.
ChEMBL_323053 (CHEMBL857324)
EC50
9.8±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:
BDBM50121763
Synonyms:
CHEMBL410960 | [D-Arg10]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:74.75,124.124,68.68,56.56,41.41,104.104,2.2,8.12,186.188,88.88,20.20,132.132,79.79,wD:156.156,115.115,46.45,192.194,36.36,4.4,147.147,96.96,16.16,26.27,171.173,178.181,(17.68,-16.63,;17.68,-18.17,;16.35,-18.94,;15.01,-18.17,;16.35,-20.48,;17.68,-21.25,;19.01,-20.48,;19.01,-18.94,;20.35,-21.25,;20.35,-22.79,;19.01,-23.56,;19.01,-25.1,;17.68,-22.79,;21.68,-20.48,;23.02,-21.25,;23.02,-22.79,;24.36,-20.48,;25.69,-21.25,;27.02,-20.48,;27.02,-18.94,;28.36,-21.25,;29.69,-20.48,;28.36,-22.79,;27.02,-23.56,;27.03,-25.1,;25.71,-25.88,;24.36,-18.94,;25.69,-18.17,;23.02,-18.17,;15.01,-21.25,;15.01,-22.79,;13.69,-20.49,;12.36,-21.26,;11.02,-20.49,;11.02,-18.95,;9.68,-21.26,;8.35,-20.49,;8.35,-18.95,;7.01,-21.26,;7.01,-22.8,;5.68,-20.49,;4.35,-21.26,;4.35,-22.8,;3.01,-20.49,;3.01,-18.95,;1.68,-21.26,;.35,-20.49,;.35,-18.95,;-.99,-18.18,;-2.21,-19.12,;-3.48,-18.25,;-3.04,-16.77,;-1.51,-16.73,;-.99,-21.26,;-.99,-22.8,;-2.32,-20.49,;-3.66,-21.26,;-3.66,-22.8,;-5,-23.57,;-6.33,-22.8,;-5,-25.11,;-5,-20.49,;-5,-18.95,;-6.33,-21.26,;-7.65,-20.51,;-7.65,-18.96,;-6.32,-18.19,;-8.99,-18.19,;-8.95,-16.68,;-10.25,-15.87,;-10.2,-14.33,;-7.59,-15.93,;-6.28,-16.74,;-7.55,-14.39,;-6.22,-13.62,;-6.22,-12.08,;-4.88,-14.39,;-4.88,-15.93,;-3.55,-13.62,;-3.57,-12.09,;-4.9,-11.33,;-4.91,-9.78,;-6.25,-9.02,;-7.56,-9.81,;-6.25,-7.48,;-2.22,-11.31,;-2.24,-9.77,;-.89,-12.08,;.44,-11.31,;.44,-9.77,;1.78,-9,;1.78,-7.46,;3.11,-9.77,;1.78,-12.08,;1.78,-13.62,;3.12,-11.3,;4.45,-12.07,;4.45,-13.61,;5.79,-14.38,;5.79,-15.92,;7.12,-13.61,;5.79,-11.3,;5.79,-9.76,;7.12,-12.08,;8.45,-11.31,;8.45,-9.77,;9.79,-9,;9.79,-7.46,;11.13,-6.7,;12.46,-7.47,;13.8,-6.7,;12.47,-9.01,;9.79,-12.08,;9.79,-13.62,;11.11,-11.3,;12.45,-12.07,;12.45,-13.61,;13.78,-14.38,;13.78,-15.92,;15.12,-16.69,;12.45,-16.69,;13.78,-11.3,;13.78,-9.76,;15.12,-12.07,;16.45,-11.3,;16.45,-9.76,;17.79,-8.99,;17.79,-7.45,;19.12,-9.76,;17.79,-12.07,;17.79,-13.61,;19.12,-11.3,;20.45,-12.07,;20.45,-13.61,;21.79,-14.38,;21.79,-15.92,;23.13,-16.69,;24.46,-15.92,;25.8,-16.69,;24.46,-14.38,;21.79,-11.3,;21.79,-9.76,;23.12,-12.07,;24.46,-11.31,;24.46,-9.77,;23.13,-9,;25.79,-9,;25.8,-7.46,;27.14,-6.7,;27.15,-5.16,;28.49,-4.4,;28.5,-2.86,;29.82,-5.18,;24.47,-6.68,;23.13,-7.44,;24.49,-5.14,;23.16,-4.37,;23.17,-2.84,;24.51,-2.07,;24.51,-.53,;25.84,-2.84,;21.82,-5.14,;21.82,-6.68,;20.48,-4.37,;19.15,-5.14,;17.82,-4.37,;16.49,-5.14,;17.82,-2.83,;19.07,-1.91,;18.59,-.45,;17.05,-.45,;16.57,-1.91,;15.25,-2.7,;15.26,-4.24,;13.9,-1.95,;13.42,-.49,;11.88,-.49,;11.41,-1.95,;12.65,-2.86,;12.65,-4.4,;13.99,-5.17,;11.31,-5.18,;9.98,-4.41,;8.64,-5.18,;8.64,-6.72,;7.31,-4.41,;5.98,-5.18,;5.98,-6.72,;4.64,-7.49,;4.64,-4.41,;4.64,-2.87,;3.32,-5.18,;1.98,-4.41,;1.98,-2.87,;.65,-2.1,;.65,-.56,;-.67,.21,;-2.01,-.56,;-3.34,.21,;-2.01,-2.1,;.65,-5.18,;-.69,-4.41,;.65,-6.72,)|
Structure:
Search PDB for entries with ligand similarity: