Reaction Details Report a problem with these data
Target
Orexin/Hypocretin receptor type 1
Ligand
BDBM50121776
Substrate
n/a
Meas. Tech.
ChEMBL_323053 (CHEMBL857324)
EC50
7.3±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:
BDBM50121776
Synonyms:
CHEMBL430313 | [D-His21]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:79.79,74.75,68.68,124.124,56.56,46.45,41.41,2.2,104.104,8.12,186.188,20.20,88.88,wD:132.132,156.156,192.194,115.115,36.36,147.147,4.4,16.16,26.27,96.96,171.173,178.181,(18.41,-18.9,;18.41,-20.44,;17.07,-21.21,;15.74,-20.44,;17.07,-22.75,;18.41,-23.52,;19.74,-22.74,;19.74,-21.21,;21.08,-23.51,;21.08,-25.05,;19.74,-25.82,;19.74,-27.36,;18.41,-25.05,;22.41,-22.74,;23.74,-23.52,;23.74,-25.06,;25.08,-22.75,;26.41,-23.52,;27.74,-22.74,;27.74,-21.2,;29.08,-23.51,;30.42,-22.74,;29.08,-25.05,;27.74,-25.82,;27.75,-27.36,;26.43,-28.14,;25.08,-21.21,;26.41,-20.44,;23.74,-20.44,;15.74,-23.52,;15.74,-25.06,;14.41,-22.75,;13.08,-23.52,;11.74,-22.75,;11.74,-21.21,;10.41,-23.52,;9.08,-22.76,;9.08,-21.22,;7.74,-23.52,;7.74,-25.06,;6.41,-22.75,;5.08,-23.52,;5.08,-25.06,;3.74,-22.75,;3.74,-21.21,;2.4,-23.52,;1.07,-22.76,;1.07,-21.22,;-.27,-20.45,;-1.49,-21.39,;-2.76,-20.51,;-2.32,-19.04,;-.78,-19,;-.27,-23.52,;-.27,-25.06,;-1.6,-22.75,;-2.93,-23.52,;-2.93,-25.06,;-4.27,-25.83,;-5.6,-25.06,;-4.27,-27.37,;-4.27,-22.75,;-4.27,-21.21,;-5.6,-23.52,;-6.93,-22.77,;-6.93,-21.22,;-5.59,-20.46,;-8.26,-20.45,;-8.23,-18.94,;-9.52,-18.13,;-9.48,-16.6,;-6.87,-18.19,;-5.56,-19,;-6.83,-16.66,;-5.5,-15.89,;-5.5,-14.35,;-4.16,-16.66,;-4.16,-18.2,;-2.83,-15.89,;-2.84,-14.35,;-4.18,-13.59,;-4.19,-12.04,;-5.52,-11.29,;-6.84,-12.07,;-5.53,-9.74,;-1.5,-13.57,;-1.52,-12.03,;-.16,-14.34,;1.17,-13.57,;1.17,-12.03,;2.51,-11.26,;2.51,-9.72,;3.84,-12.03,;2.51,-14.34,;2.51,-15.88,;3.84,-13.57,;5.17,-14.34,;5.17,-15.88,;6.51,-16.65,;6.51,-18.19,;7.84,-15.88,;6.51,-13.57,;6.51,-12.03,;7.84,-14.34,;9.17,-13.57,;9.17,-12.03,;10.51,-11.26,;10.51,-9.72,;11.85,-8.97,;13.19,-9.74,;14.52,-8.97,;13.19,-11.27,;10.51,-14.34,;10.51,-15.88,;11.84,-13.56,;13.17,-14.33,;13.17,-15.87,;14.51,-16.64,;14.51,-18.18,;15.84,-18.95,;13.17,-18.95,;14.51,-13.56,;14.51,-12.02,;15.84,-14.33,;17.17,-13.56,;17.17,-12.02,;18.51,-11.25,;18.51,-9.71,;19.84,-12.02,;18.51,-14.33,;18.51,-15.87,;19.84,-13.56,;21.17,-14.33,;21.17,-15.87,;22.51,-16.64,;22.51,-18.18,;23.85,-18.95,;25.19,-18.18,;26.52,-18.95,;25.19,-16.64,;22.51,-13.56,;22.51,-12.02,;23.85,-14.33,;25.18,-13.58,;25.19,-12.03,;23.85,-11.26,;26.51,-11.26,;26.53,-9.73,;27.87,-8.97,;27.87,-7.42,;29.21,-6.66,;29.23,-5.13,;30.54,-7.45,;25.2,-8.94,;23.86,-9.7,;25.21,-7.4,;23.88,-6.63,;23.89,-5.11,;25.23,-4.34,;25.23,-2.8,;26.56,-5.11,;22.54,-7.4,;22.54,-8.94,;21.21,-6.63,;19.88,-7.4,;18.55,-6.63,;17.22,-7.41,;18.54,-5.09,;19.79,-4.18,;19.31,-2.72,;17.77,-2.72,;17.3,-4.18,;15.97,-4.96,;15.99,-6.5,;14.63,-4.21,;14.15,-2.75,;12.61,-2.75,;12.13,-4.21,;13.38,-5.13,;13.38,-6.67,;14.71,-7.44,;12.04,-7.45,;10.71,-6.68,;9.37,-7.45,;9.37,-8.99,;8.03,-6.68,;6.7,-7.45,;6.7,-8.99,;5.36,-9.76,;5.36,-6.68,;5.36,-5.14,;4.04,-7.45,;2.71,-6.68,;2.71,-5.14,;1.37,-4.37,;1.37,-2.83,;.05,-2.06,;-1.28,-2.82,;-2.62,-2.05,;-1.29,-4.36,;1.37,-7.45,;.04,-6.67,;1.37,-8.99,)|
Structure:
Search PDB for entries with ligand similarity: