Reaction Details Report a problem with these data
Target
Orexin/Hypocretin receptor type 1
Ligand
BDBM50121774
Substrate
n/a
Meas. Tech.
ChEMBL_323053 (CHEMBL857324)
EC50
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:
BDBM50121774
Synonyms:
CHEMBL264343 | [D-Leu11]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:79.79,74.75,68.68,56.56,41.41,104.104,2.2,8.12,186.188,88.88,20.20,wD:132.132,124.124,156.156,115.115,46.45,192.194,36.36,4.4,147.147,96.96,16.16,26.27,171.173,178.181,(18.29,-16.43,;18.29,-17.97,;16.96,-18.74,;15.62,-17.97,;16.96,-20.28,;18.29,-21.05,;19.62,-20.28,;19.62,-18.74,;20.96,-21.05,;20.96,-22.59,;19.62,-23.36,;19.62,-24.9,;18.29,-22.59,;22.29,-20.28,;23.62,-21.05,;23.62,-22.59,;24.96,-20.28,;26.29,-21.05,;27.63,-20.28,;27.63,-18.74,;28.97,-21.05,;30.3,-20.28,;28.97,-22.59,;27.63,-23.36,;27.64,-24.9,;26.31,-25.68,;24.96,-18.74,;26.29,-17.97,;23.62,-17.97,;15.62,-21.05,;15.62,-22.59,;14.29,-20.29,;12.96,-21.06,;11.62,-20.29,;11.62,-18.75,;10.29,-21.06,;8.96,-20.29,;8.96,-18.75,;7.62,-21.06,;7.62,-22.6,;6.29,-20.29,;4.96,-21.06,;4.96,-22.6,;3.62,-20.29,;3.62,-18.75,;2.29,-21.06,;.95,-20.29,;.95,-18.75,;-.38,-17.98,;-1.61,-18.92,;-2.87,-18.05,;-2.44,-16.57,;-.9,-16.53,;-.39,-21.06,;-.39,-22.6,;-1.72,-20.29,;-3.05,-21.06,;-3.05,-22.6,;-4.39,-23.37,;-5.72,-22.6,;-4.39,-24.91,;-4.39,-20.29,;-4.39,-18.75,;-5.72,-21.06,;-7.04,-20.31,;-7.05,-18.76,;-5.71,-17.99,;-8.38,-17.99,;-8.35,-16.48,;-9.64,-15.67,;-9.6,-14.13,;-6.99,-15.73,;-5.68,-16.54,;-6.95,-14.19,;-5.62,-13.42,;-5.62,-11.88,;-4.28,-14.19,;-4.28,-15.73,;-2.94,-13.42,;-2.96,-11.89,;-4.3,-11.13,;-4.31,-9.58,;-5.64,-8.82,;-6.96,-9.61,;-5.65,-7.28,;-1.62,-11.11,;-1.64,-9.57,;-.28,-11.88,;1.05,-11.11,;1.05,-9.57,;2.39,-8.8,;2.39,-7.26,;3.72,-9.57,;2.39,-11.88,;2.39,-13.42,;3.72,-11.1,;5.05,-11.87,;5.05,-13.41,;6.39,-14.18,;6.39,-15.72,;7.72,-13.41,;6.39,-11.1,;6.39,-9.56,;7.73,-11.88,;9.06,-11.11,;9.06,-9.57,;10.4,-8.8,;10.4,-7.26,;11.74,-6.5,;13.07,-7.27,;14.4,-6.5,;13.07,-8.81,;10.4,-11.88,;10.4,-13.42,;11.72,-11.1,;13.05,-11.87,;13.05,-13.41,;14.39,-14.18,;14.39,-15.72,;15.72,-16.49,;13.05,-16.49,;14.39,-11.1,;14.39,-9.56,;15.72,-11.87,;17.06,-11.1,;17.06,-9.56,;18.39,-8.79,;18.39,-7.25,;19.73,-9.56,;18.39,-11.87,;18.39,-13.41,;19.73,-11.1,;21.06,-11.87,;21.06,-13.41,;22.4,-14.18,;22.4,-15.72,;23.73,-16.49,;25.07,-15.72,;26.4,-16.49,;25.07,-14.18,;22.4,-11.1,;22.4,-9.56,;23.73,-11.87,;25.07,-11.11,;25.07,-9.57,;23.74,-8.8,;26.4,-8.8,;26.41,-7.26,;27.75,-6.5,;27.76,-4.96,;29.1,-4.2,;29.11,-2.66,;30.43,-4.98,;25.08,-6.48,;23.74,-7.24,;25.09,-4.94,;23.76,-4.17,;23.78,-2.64,;25.12,-1.87,;25.12,-.33,;26.45,-2.64,;22.42,-4.94,;22.42,-6.48,;21.09,-4.17,;19.76,-4.94,;18.43,-4.17,;17.1,-4.94,;18.43,-2.63,;19.67,-1.71,;19.2,-.25,;17.66,-.25,;17.18,-1.71,;15.85,-2.5,;15.87,-4.04,;14.51,-1.75,;14.03,-.29,;12.49,-.29,;12.01,-1.75,;13.26,-2.66,;13.26,-4.2,;14.6,-4.97,;11.92,-4.98,;10.59,-4.21,;9.25,-4.98,;9.25,-6.52,;7.92,-4.21,;6.59,-4.98,;6.59,-6.52,;5.25,-7.29,;5.25,-4.21,;5.25,-2.67,;3.92,-4.98,;2.59,-4.21,;2.59,-2.67,;1.25,-1.9,;1.25,-.36,;-.07,.41,;-1.4,-.36,;-2.73,.41,;-1.4,-1.9,;1.25,-4.98,;-.08,-4.21,;1.25,-6.52,)|
Structure:
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