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GPCR

NameOrexin receptor type 1
SpeciesHomo sapiens (Human)
GeneHCRTR1
Synonymhypocretin receptor 1
OX1R
Ox1-R
OX1 receptor
Ox-1-R
[ Show all ]
DiseaseInsomnia
Sleep disorders; Insomnia; Substance dependence
Sleep disorders; Insomnia
Length425
Amino acid sequenceMEPSATPGAQMGVPPGSREPSPVPPDYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSALVRNWKRPSDQLGDLEQGLSGEPQPRARAFLAEVKQMRARRKTAKMLMVVLLVFALCYLPISVLNVLKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSCCLPGLGPCGSLKAPSPRSSASHKSLSLQSRCSISKISEHVVLTSVTTVLP
UniProtO43613
Protein Data Bank4zjc, 4zj8
GPCR-HGmod modelO43613
3D structure modelThis structure is from PDB ID 4zjc.
BioLiPBL0339163, BL0339164
Therapeutic Target DatabaseT73482
ChEMBLCHEMBL5113
IUPHAR321
DrugBankBE0005864

Ligand

NameSCHEMBL2026090
Molecular formulaC26H27FN4O3
IUPAC name2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
Molecular weight462.525
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP3.0
SynonymsUS8530648, 186
CHEMBL3669528
BDBM102249
Inchi KeyAANNPRMIRTUEMY-UHFFFAOYSA-N
Inchi IDInChI=1S/C26H27FN4O3/c27-20-12-18(24-19(13-20)16-33-17-34-24)15-31-9-3-6-26(25(31)32)7-10-30(11-8-26)23-14-28-21-4-1-2-5-22(21)29-23/h1-2,4-5,12-14H,3,6-11,15-17H2
PubChem CID53259959
ChEMBLCHEMBL3669528
IUPHARN/A
BindingDB102249
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Ki700.0 nM, NoneBindingDB,ChEMBL

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