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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

NameCHEMBL3663499
Molecular formulaC23H22N8O
IUPAC name[6-methyl-3-(triazol-2-yl)pyridin-2-yl]-[2-(quinoxalin-2-ylamino)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
Molecular weight426.484
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP3.1
SynonymsUS9062078, 230
BDBM164100
SCHEMBL16041110
US9062078, 205
BDBM164075
Inchi KeyCSASZLQIJMDWMO-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H22N8O/c1-14-6-8-20(31-25-10-11-26-31)22(27-14)23(32)30-15-7-9-19(30)18(12-15)29-21-13-24-16-4-2-3-5-17(16)28-21/h2-6,8,10-11,13,15,18-19H,7,9,12H2,1H3,(H,28,29)
PubChem CID90412570
ChEMBLCHEMBL3663499
IUPHARN/A
BindingDB164075, 164100
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki50.0 nM, NoneBindingDB,ChEMBL

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