Reaction Details Report a problem with these data
Target
Orexin/Hypocretin receptor type 1
Ligand
BDBM50121799
Substrate
n/a
Meas. Tech.
ChEMBL_323053 (CHEMBL857324)
EC50
22±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:
BDBM50121799
Synonyms:
CHEMBL409967 | [Gly23]orexin-B
Type:
Small organic molecule
Emp. Form.:
C122H210N44O35S
Mol. Mass.:
2885.312
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)NCC(=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:78.78,73.74,67.67,123.123,55.55,40.40,103.103,2.2,8.12,185.187,20.20,87.87,wD:131.131,155.155,191.193,114.114,45.44,146.146,4.4,95.95,16.16,26.27,170.172,177.180,(17.33,-18.35,;17.33,-19.89,;16,-20.66,;14.66,-19.89,;16,-22.19,;17.33,-22.97,;18.66,-22.19,;18.66,-20.65,;20,-22.96,;20,-24.5,;18.66,-25.27,;18.66,-26.81,;17.33,-24.5,;21.33,-22.19,;22.66,-22.97,;22.66,-24.5,;24,-22.19,;25.33,-22.97,;26.67,-22.19,;26.67,-20.65,;28.01,-22.96,;29.34,-22.19,;28.01,-24.5,;26.67,-25.27,;26.68,-26.81,;25.35,-27.59,;24,-20.66,;25.33,-19.89,;22.66,-19.89,;14.66,-22.97,;14.66,-24.5,;13.33,-22.2,;12,-22.97,;10.66,-22.2,;10.66,-20.66,;9.33,-22.97,;8,-22.2,;6.66,-22.97,;6.66,-24.51,;5.33,-22.2,;4,-22.97,;4,-24.51,;2.66,-22.2,;2.66,-20.66,;1.32,-22.97,;-.01,-22.2,;-.01,-20.66,;-1.35,-19.9,;-2.57,-20.83,;-3.84,-19.96,;-3.4,-18.49,;-1.86,-18.44,;-1.35,-22.97,;-1.35,-24.51,;-2.68,-22.2,;-4.01,-22.97,;-4.01,-24.51,;-5.35,-25.28,;-6.68,-24.51,;-5.35,-26.82,;-5.35,-22.2,;-5.35,-20.66,;-6.68,-22.97,;-8,-22.22,;-8.01,-20.67,;-6.67,-19.9,;-9.34,-19.9,;-9.31,-18.39,;-10.6,-17.58,;-10.56,-16.05,;-7.95,-17.64,;-6.64,-18.45,;-7.91,-16.11,;-6.58,-15.34,;-6.58,-13.8,;-5.24,-16.11,;-5.24,-17.65,;-3.91,-15.33,;-3.92,-13.8,;-5.26,-13.04,;-5.27,-11.49,;-6.6,-10.74,;-7.92,-11.52,;-6.61,-9.19,;-2.58,-13.02,;-2.6,-11.48,;-1.24,-13.79,;.09,-13.02,;.09,-11.48,;1.43,-10.71,;1.43,-9.17,;2.76,-11.48,;1.43,-13.79,;1.43,-15.33,;2.76,-13.02,;4.09,-13.79,;4.09,-15.33,;5.43,-16.1,;5.43,-17.64,;6.76,-15.33,;5.43,-13.02,;5.43,-11.48,;6.77,-13.79,;8.1,-13.02,;8.1,-11.48,;9.44,-10.71,;9.44,-9.17,;10.78,-8.42,;12.11,-9.18,;13.44,-8.41,;12.11,-10.72,;9.44,-13.79,;9.44,-15.33,;10.76,-13.01,;12.09,-13.78,;12.09,-15.32,;13.43,-16.09,;13.43,-17.63,;14.76,-18.4,;12.09,-18.4,;13.43,-13.01,;13.43,-11.47,;14.76,-13.78,;16.09,-13.01,;16.09,-11.47,;17.43,-10.7,;17.43,-9.16,;18.77,-11.47,;17.43,-13.78,;17.43,-15.32,;18.77,-13.01,;20.1,-13.78,;20.1,-15.32,;21.44,-16.09,;21.44,-17.63,;22.77,-18.4,;24.11,-17.63,;25.44,-18.4,;24.11,-16.09,;21.44,-13.01,;21.44,-11.47,;22.77,-13.78,;24.11,-13.02,;24.11,-11.48,;22.78,-10.71,;25.44,-10.71,;25.45,-9.17,;26.79,-8.42,;26.8,-6.87,;28.14,-6.11,;28.15,-4.57,;29.47,-6.9,;24.12,-8.39,;22.78,-9.15,;24.13,-6.85,;22.8,-6.08,;22.82,-4.56,;24.16,-3.79,;24.16,-2.25,;25.49,-4.56,;21.46,-6.85,;21.46,-8.39,;20.13,-6.08,;18.8,-6.85,;17.47,-6.08,;16.14,-6.85,;17.47,-4.54,;18.71,-3.63,;18.24,-2.17,;16.7,-2.17,;16.22,-3.63,;14.89,-4.41,;14.91,-5.95,;13.55,-3.66,;13.07,-2.2,;11.53,-2.2,;11.05,-3.66,;12.3,-4.57,;12.3,-6.11,;13.64,-6.88,;10.96,-6.89,;9.63,-6.12,;8.29,-6.89,;8.29,-8.43,;6.96,-6.12,;5.63,-6.89,;5.63,-8.43,;4.29,-9.2,;4.29,-6.12,;4.29,-4.58,;2.96,-6.89,;1.63,-6.12,;1.63,-4.58,;.29,-3.81,;.29,-2.27,;-1.03,-1.5,;-2.36,-2.27,;-3.69,-1.5,;-2.36,-3.81,;.29,-6.89,;-1.04,-6.12,;.29,-8.43,)|
Structure:
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