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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

NameCHEMBL3704958
Molecular formulaC23H23N7O
IUPAC name[(2S,3R)-2-methyl-3-(quinazolin-2-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
Molecular weight413.485
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP4.0
SynonymsBDBM175137
SCHEMBL16078131
US9115117, 39
Inchi KeyFIOCWYORYODYRN-QFBILLFUSA-N
Inchi IDInChI=1S/C23H23N7O/c1-16-19(27-23-24-15-17-7-2-4-9-20(17)28-23)10-6-14-29(16)22(31)18-8-3-5-11-21(18)30-25-12-13-26-30/h2-5,7-9,11-13,15-16,19H,6,10,14H2,1H3,(H,24,27,28)/t16-,19+/m0/s1
PubChem CID86271315
ChEMBLCHEMBL3704958
IUPHARN/A
BindingDB175137
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki12.0 nM, NoneBindingDB,ChEMBL

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