Reaction Details Report a problem with these data
Target
Orexin/Hypocretin receptor type 1
Ligand
BDBM50121815
Substrate
n/a
Meas. Tech.
ChEMBL_323053 (CHEMBL857324)
EC50
1.6±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:
BDBM50121815
Synonyms:
CHEMBL410480 | [Ala6]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)N[C@@H](C)C(=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:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,187.189,20.20,88.88,164.165,wD:132.132,156.156,193.195,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,172.174,179.182,(17.34,-16.23,;17.34,-17.77,;16.01,-18.54,;14.67,-17.77,;16.01,-20.08,;17.34,-20.85,;18.67,-20.08,;18.67,-18.54,;20.01,-20.85,;20.01,-22.39,;18.67,-23.16,;18.67,-24.7,;17.34,-22.39,;21.34,-20.08,;22.67,-20.85,;22.67,-22.39,;24.01,-20.08,;25.34,-20.85,;26.68,-20.07,;26.68,-18.53,;28.02,-20.84,;29.35,-20.07,;28.02,-22.39,;26.68,-23.15,;26.69,-24.7,;25.37,-25.47,;24.01,-18.54,;25.34,-17.77,;22.67,-17.77,;14.67,-20.85,;14.67,-22.39,;13.34,-20.08,;12.01,-20.85,;10.67,-20.08,;10.67,-18.54,;9.34,-20.86,;8.01,-20.09,;8.01,-18.55,;6.67,-20.86,;6.67,-22.4,;5.34,-20.08,;4.01,-20.85,;4.01,-22.39,;2.67,-20.08,;2.67,-18.54,;1.33,-20.86,;0,-20.09,;0,-18.55,;-1.34,-17.78,;-2.56,-18.72,;-3.83,-17.84,;-3.39,-16.37,;-1.85,-16.33,;-1.34,-20.86,;-1.34,-22.4,;-2.67,-20.08,;-4,-20.85,;-4,-22.39,;-5.34,-23.16,;-6.67,-22.39,;-5.34,-24.7,;-5.34,-20.08,;-5.34,-18.54,;-6.67,-20.86,;-8,-20.1,;-8,-18.55,;-6.66,-17.79,;-9.33,-17.78,;-9.3,-16.27,;-10.59,-15.46,;-10.55,-13.93,;-7.94,-15.52,;-6.63,-16.33,;-7.9,-13.99,;-6.57,-13.22,;-6.57,-11.68,;-5.23,-13.99,;-5.23,-15.53,;-3.9,-13.22,;-3.91,-11.68,;-5.25,-10.92,;-5.26,-9.37,;-6.59,-8.62,;-7.91,-9.4,;-6.6,-7.07,;-2.57,-10.9,;-2.59,-9.36,;-1.23,-11.67,;.1,-10.9,;.1,-9.36,;1.44,-8.59,;1.44,-7.05,;2.77,-9.36,;1.44,-11.67,;1.44,-13.21,;2.77,-10.9,;4.1,-11.67,;4.1,-13.21,;5.44,-13.98,;5.44,-15.52,;6.77,-13.21,;5.44,-10.9,;5.44,-9.36,;6.77,-11.67,;8.11,-10.9,;8.11,-9.36,;9.44,-8.59,;9.44,-7.05,;10.79,-6.3,;12.12,-7.06,;13.45,-6.29,;12.12,-8.6,;9.44,-11.67,;9.44,-13.21,;10.77,-10.89,;12.1,-11.66,;12.1,-13.2,;13.44,-13.97,;13.44,-15.51,;14.77,-16.28,;12.1,-16.28,;13.44,-10.89,;13.44,-9.35,;14.77,-11.66,;16.11,-10.89,;16.11,-9.35,;17.44,-8.58,;17.44,-7.04,;18.78,-9.35,;17.44,-11.66,;17.44,-13.2,;18.78,-10.89,;20.11,-11.66,;20.11,-13.2,;21.45,-13.97,;21.45,-15.51,;22.79,-16.28,;24.12,-15.51,;25.45,-16.28,;24.12,-13.97,;21.45,-10.89,;21.45,-9.35,;22.78,-11.66,;24.12,-10.91,;24.12,-9.36,;22.79,-8.59,;25.45,-8.59,;25.46,-7.06,;26.8,-6.3,;26.81,-4.75,;28.15,-3.99,;28.16,-2.45,;29.48,-4.78,;24.13,-6.27,;22.79,-7.03,;24.14,-4.73,;22.81,-3.96,;22.83,-2.44,;24.17,-1.67,;24.17,-.13,;25.5,-2.44,;21.47,-4.73,;21.47,-6.27,;20.14,-3.96,;18.81,-4.73,;18.81,-6.27,;17.48,-3.96,;16.15,-4.74,;17.48,-2.42,;18.72,-1.51,;18.25,-.05,;16.71,-.05,;16.23,-1.51,;14.9,-2.29,;14.92,-3.83,;13.56,-1.54,;13.08,-.08,;11.54,-.08,;11.06,-1.54,;12.31,-2.46,;12.31,-4,;13.65,-4.76,;10.97,-4.77,;9.64,-4,;8.3,-4.77,;8.3,-6.31,;6.97,-4,;5.64,-4.77,;5.64,-6.31,;4.3,-7.08,;4.3,-4,;4.3,-2.46,;2.97,-4.77,;1.64,-4,;1.64,-2.46,;.3,-1.69,;.3,-.15,;-1.02,.62,;-2.35,-.15,;-3.69,.62,;-2.35,-1.69,;.3,-4.77,;-1.03,-4,;.3,-6.31,)|
Structure:
Search PDB for entries with ligand similarity: