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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

NameCHEMBL3670580
Molecular formulaC24H27N5OS
IUPAC name[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
Molecular weight433.574
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP4.6
SynonymsBDBM119616
SCHEMBL11964850
US8680275, 173
Inchi KeyAAOIVEBXZWDLKP-PMACEKPBSA-N
Inchi IDInChI=1S/C24H27N5OS/c1-14-5-7-18(8-6-14)22-21(27-17(4)31-22)23(30)28-10-9-19-12-29(20(19)13-28)24-25-15(2)11-16(3)26-24/h5-8,11,19-20H,9-10,12-13H2,1-4H3/t19-,20-/m0/s1
PubChem CID68179567
ChEMBLCHEMBL3670580
IUPHARN/A
BindingDB119616
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki2149.0 nM, NoneBindingDB,ChEMBL

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