Reaction Details Report a problem with these data
Target
Orexin/Hypocretin receptor type 1
Ligand
BDBM50121772
Substrate
n/a
Meas. Tech.
ChEMBL_323053 (CHEMBL857324)
EC50
4±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:
BDBM50121772
Synonyms:
CHEMBL413284 | [D-Gln8]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:79.79,74.75,124.124,68.68,56.56,41.41,147.147,104.104,2.2,8.12,186.188,88.88,20.20,wD:156.156,115.115,46.45,192.194,36.36,4.4,96.96,16.16,26.27,171.173,178.181,132.132,(16.92,-14.94,;16.92,-16.48,;15.59,-17.25,;14.25,-16.48,;15.59,-18.79,;16.92,-19.56,;18.25,-18.79,;18.25,-17.25,;19.59,-19.56,;19.59,-21.1,;18.25,-21.87,;18.25,-23.41,;16.92,-21.1,;20.92,-18.79,;22.26,-19.56,;22.26,-21.1,;23.6,-18.79,;24.93,-19.56,;26.26,-18.79,;26.26,-17.25,;27.6,-19.56,;28.93,-18.79,;27.6,-21.1,;26.26,-21.87,;26.27,-23.41,;24.95,-24.19,;23.6,-17.25,;24.93,-16.48,;22.26,-16.48,;14.25,-19.56,;14.25,-21.1,;12.93,-18.8,;11.6,-19.57,;10.26,-18.8,;10.26,-17.26,;8.92,-19.57,;7.59,-18.8,;7.59,-17.26,;6.25,-19.57,;6.25,-21.11,;4.92,-18.8,;3.59,-19.57,;3.59,-21.11,;2.25,-18.8,;2.25,-17.26,;.92,-19.57,;-.41,-18.8,;-.41,-17.26,;-1.75,-16.49,;-2.97,-17.43,;-4.24,-16.55,;-3.81,-15.08,;-2.27,-15.04,;-1.75,-19.57,;-1.75,-21.11,;-3.09,-18.8,;-4.42,-19.57,;-4.42,-21.11,;-5.76,-21.88,;-7.09,-21.11,;-5.76,-23.42,;-5.76,-18.8,;-5.76,-17.26,;-7.09,-19.57,;-8.41,-18.81,;-8.41,-17.27,;-7.08,-16.5,;-9.75,-16.5,;-9.71,-14.98,;-11.01,-14.18,;-10.97,-12.64,;-8.35,-14.24,;-7.04,-15.04,;-8.32,-12.7,;-6.99,-11.93,;-6.99,-10.39,;-5.65,-12.7,;-5.65,-14.24,;-4.31,-11.93,;-4.33,-10.39,;-5.67,-9.63,;-5.67,-8.09,;-7.01,-7.33,;-8.32,-8.11,;-7.02,-5.78,;-2.98,-9.62,;-3,-8.08,;-1.65,-10.38,;-.32,-9.61,;-.32,-8.07,;1.02,-7.3,;1.02,-5.76,;2.35,-8.07,;1.02,-10.38,;1.02,-11.92,;2.35,-9.61,;3.68,-10.38,;3.68,-11.92,;5.02,-12.69,;5.02,-14.23,;6.36,-11.92,;5.02,-9.61,;5.02,-8.07,;6.36,-10.38,;7.69,-9.61,;7.69,-8.07,;9.03,-7.3,;9.03,-5.76,;10.37,-5.01,;11.7,-5.78,;13.03,-5.01,;11.7,-7.32,;9.03,-10.38,;9.03,-11.92,;10.35,-9.6,;11.68,-10.37,;11.68,-11.91,;13.02,-12.68,;13.02,-14.22,;14.35,-14.99,;11.68,-14.99,;13.02,-9.6,;13.02,-8.06,;14.36,-10.37,;15.69,-9.6,;15.69,-8.06,;17.03,-7.29,;17.03,-5.75,;18.36,-8.06,;17.03,-10.37,;17.03,-11.91,;18.36,-9.6,;19.69,-10.37,;19.69,-11.91,;21.03,-12.68,;21.03,-14.22,;22.37,-14.99,;23.7,-14.22,;25.03,-14.99,;23.7,-12.69,;21.03,-9.6,;21.03,-8.06,;22.36,-10.37,;23.7,-9.62,;23.7,-8.07,;22.37,-7.3,;25.03,-7.31,;25.04,-5.77,;26.38,-5.01,;26.39,-3.46,;27.73,-2.7,;27.74,-1.17,;29.06,-3.49,;23.71,-4.98,;22.37,-5.74,;23.72,-3.44,;22.39,-2.67,;22.41,-1.15,;23.75,-.38,;23.75,1.16,;25.08,-1.15,;21.05,-3.44,;21.05,-4.98,;19.72,-2.67,;18.39,-3.44,;17.06,-2.67,;15.73,-3.45,;17.06,-1.13,;18.31,-.22,;17.83,1.24,;16.29,1.24,;15.81,-.22,;14.48,-1.01,;14.5,-2.55,;13.14,-.26,;12.66,1.2,;11.12,1.2,;10.65,-.26,;11.89,-1.17,;11.89,-2.71,;13.23,-3.48,;10.55,-3.49,;9.22,-2.72,;7.88,-3.49,;7.88,-5.03,;6.55,-2.72,;5.22,-3.49,;5.22,-5.03,;3.88,-5.8,;3.88,-2.72,;3.88,-1.18,;2.55,-3.49,;1.22,-2.72,;1.22,-1.18,;-.12,-.41,;-.12,1.13,;-1.43,1.9,;-2.77,1.13,;-4.1,1.9,;-2.77,-.4,;-.12,-3.49,;-1.45,-2.72,;-.12,-5.03,)|
Structure:
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