Reaction Details Report a problem with these data
Target
Orexin/Hypocretin receptor type 1
Ligand
BDBM50121817
Substrate
n/a
Meas. Tech.
ChEMBL_323053 (CHEMBL857324)
EC50
4.8±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:
BDBM50121817
Synonyms:
CHEMBL437149 | [Trp11]orexin-B
Type:
Small organic molecule
Emp. Form.:
C128H211N45O35S
Mol. Mass.:
2972.39
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](Cc1c[nH]c2ccccc12)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:56.56,104.104,41.41,2.2,8.12,88.88,20.20,177.181,79.79,124.124,74.75,198.202,68.68,wD:46.45,36.36,162.164,96.96,4.4,138.140,16.16,26.27,153.155,192.196,184.189,115.115,(18,-24.46,;18,-26,;16.68,-26.78,;15.34,-26,;16.68,-28.32,;18,-29.08,;19.34,-28.31,;19.34,-26.77,;20.68,-29.08,;20.68,-30.63,;19.34,-31.39,;19.34,-32.93,;18,-30.63,;22.01,-28.31,;23.34,-29.08,;23.34,-30.63,;24.68,-28.32,;26.02,-29.08,;27.34,-28.31,;27.34,-26.77,;28.68,-29.08,;30.02,-28.31,;28.68,-30.63,;27.34,-31.39,;27.35,-32.93,;26.04,-33.72,;24.68,-26.78,;26.02,-26,;23.34,-26,;15.34,-29.08,;15.34,-30.63,;14.01,-28.32,;12.68,-29.1,;11.34,-28.32,;11.34,-26.78,;10.01,-29.1,;8.67,-28.32,;8.67,-26.78,;7.33,-29.1,;7.33,-30.64,;6.01,-28.32,;4.68,-29.1,;4.68,-30.64,;3.34,-28.32,;3.34,-26.78,;2,-29.1,;.67,-28.32,;.67,-26.78,;-.67,-26.01,;-1.89,-26.95,;-3.16,-26.08,;-2.72,-24.61,;-1.18,-24.57,;-.67,-29.1,;-.67,-30.64,;-2.01,-28.32,;-3.34,-29.1,;-3.34,-30.64,;-4.67,-31.4,;-6,-30.64,;-4.67,-32.94,;-4.67,-28.32,;-4.67,-26.78,;-6,-29.1,;-7.33,-28.34,;-7.33,-26.79,;-5.99,-26.02,;-8.66,-26.02,;-8.63,-24.51,;-9.92,-23.7,;-9.88,-22.17,;-7.27,-23.76,;-5.96,-24.57,;-7.23,-22.23,;-5.9,-21.46,;-5.9,-19.92,;-4.56,-22.23,;-4.56,-23.77,;-3.22,-21.46,;-3.24,-19.92,;-4.58,-19.16,;-4.59,-17.61,;-5.92,-16.86,;-7.24,-17.64,;-5.93,-15.31,;-1.9,-19.14,;-1.92,-17.6,;-.57,-19.91,;.76,-19.14,;.76,-17.6,;2.11,-16.82,;2.11,-15.28,;3.44,-17.6,;2.11,-19.91,;2.11,-21.45,;3.44,-19.14,;4.77,-19.9,;4.77,-21.45,;6.11,-22.22,;6.11,-23.76,;7.43,-21.45,;6.11,-19.14,;6.11,-17.6,;7.44,-19.91,;8.77,-19.14,;8.77,-17.6,;10.11,-16.82,;10.11,-15.28,;11.45,-14.54,;12.79,-15.3,;14.12,-14.53,;12.79,-16.84,;10.11,-19.91,;10.11,-21.45,;11.44,-19.13,;12.77,-19.89,;12.77,-21.44,;14.11,-22.21,;14.11,-23.75,;15.44,-24.52,;12.77,-24.52,;14.11,-19.13,;14.11,-17.59,;15.44,-19.9,;16.78,-19.13,;16.78,-17.59,;18.1,-16.82,;19.34,-17.72,;20.58,-16.82,;20.11,-15.36,;20.87,-14.03,;20.09,-12.7,;18.54,-12.72,;17.79,-14.05,;18.57,-15.37,;18.11,-19.9,;18.11,-21.44,;19.44,-19.13,;20.77,-19.89,;20.77,-21.44,;22.11,-22.21,;22.11,-23.75,;23.45,-24.52,;24.79,-23.75,;26.12,-24.52,;24.79,-22.21,;22.11,-19.13,;22.11,-17.59,;23.45,-19.9,;24.79,-19.15,;24.79,-17.6,;23.45,-16.83,;26.12,-16.83,;26.13,-15.29,;27.47,-14.53,;27.48,-12.99,;28.81,-12.23,;28.83,-10.69,;30.14,-13.02,;24.8,-14.51,;23.46,-15.26,;24.81,-12.97,;23.48,-12.19,;23.49,-10.67,;24.84,-9.91,;24.84,-8.37,;26.17,-10.67,;22.14,-12.97,;22.14,-14.51,;20.8,-12.18,;20.83,-10.63,;19.51,-9.85,;19.54,-8.31,;18.17,-10.6,;17.65,-12.05,;16.13,-12.03,;15.68,-10.56,;16.93,-9.67,;16.95,-8.14,;18.27,-7.37,;15.61,-7.34,;15.19,-5.87,;13.64,-5.82,;13.11,-7.27,;14.35,-8.22,;13.05,-9.01,;13.1,-10.53,;11.69,-8.26,;10.39,-9.07,;9.03,-8.33,;8.97,-6.8,;7.73,-9.14,;6.38,-8.41,;6.32,-6.87,;4.96,-6.13,;5.04,-9.23,;5.09,-10.77,;3.71,-8.48,;2.39,-9.3,;2.43,-10.84,;1.12,-11.64,;1.16,-13.18,;-.15,-14,;-1.5,-13.27,;-2.79,-14.08,;-1.54,-11.73,;1.04,-8.57,;-.28,-9.38,;.99,-7.04,)|
Structure:
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