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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

NameCHEMBL3663428
Molecular formulaC23H20F2N4O2
IUPAC name[2-[(5-fluoropyridin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
Molecular weight422.436
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP3.5
SynonymsSCHEMBL16041858
US9062078, 124
BDBM163993
Inchi KeyAOCUBVGHAGVKIE-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H20F2N4O2/c24-15-5-8-20(28-12-15)31-13-14-11-16-6-7-19(14)29(16)23(30)17-3-1-4-18(25)21(17)22-26-9-2-10-27-22/h1-5,8-10,12,14,16,19H,6-7,11,13H2
PubChem CID90413164
ChEMBLCHEMBL3663428
IUPHARN/A
BindingDB163993
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki52.0 nM, NoneBindingDB,ChEMBL

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