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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

NameCHEMBL3659238
Molecular formulaC22H22FN5O2
IUPAC name[2-[(5-fluoropyridin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(6-methyl-3-pyrazol-1-ylpyridin-2-yl)methanone
Molecular weight407.449
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP3.1
SynonymsUS9062078, 70
BDBM163939
SCHEMBL16039061
Inchi KeyFVRBZEZQMMWCNM-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H22FN5O2/c1-14-3-6-19(27-10-2-9-25-27)21(26-14)22(29)28-17-5-7-18(28)15(11-17)13-30-20-8-4-16(23)12-24-20/h2-4,6,8-10,12,15,17-18H,5,7,11,13H2,1H3
PubChem CID90411122
ChEMBLCHEMBL3659238
IUPHARN/A
BindingDB163939
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki62.0 nM, NoneBindingDB,ChEMBL

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