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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

NameCHEMBL3663562
Molecular formulaC22H21FN6O
IUPAC name(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[(5-methylpyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
Molecular weight404.449
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP2.5
SynonymsUS9062078, 278
BDBM164148
SCHEMBL16081407
Inchi KeyCQQJGVKIPSBGSA-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H21FN6O/c1-13-11-27-19(12-26-13)28-17-10-14-6-7-18(17)29(14)22(30)15-4-2-5-16(23)20(15)21-24-8-3-9-25-21/h2-5,8-9,11-12,14,17-18H,6-7,10H2,1H3,(H,27,28)
PubChem CID90445410
ChEMBLCHEMBL3663562
IUPHARN/A
BindingDB164148
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki77.0 nM, NoneBindingDB,ChEMBL

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