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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

NameCHEMBL3235265
Molecular formulaC25H26N4O2
IUPAC name[(2R,5S)-5-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
Molecular weight414.509
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP3.9
SynonymsBDBM50000984
Inchi KeyAEIYXQGHBFFFPX-CTNGQTDRSA-N
Inchi IDInChI=1S/C25H26N4O2/c1-18-6-11-24(29-26-12-13-27-29)23(14-18)25(31)28-16-21(8-7-19(28)2)10-9-20-4-3-5-22(15-20)17-30/h3-6,11-15,19,21,30H,7-8,16-17H2,1-2H3/t19-,21+/m1/s1
PubChem CID90654338
ChEMBLCHEMBL3235265
IUPHARN/A
BindingDB50000984
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC506.3 nMPMID24630562BindingDB,ChEMBL
Ki0.56 nMPMID24630562BindingDB
Ki0.56 nMPMID24630562ChEMBL

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