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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

NameCHEMBL1080571
Molecular formulaC26H32N4O2
IUPAC name(2R)-2-[(4R)-1-ethyl-3-methyl-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-methyl-2-phenylacetamide
Molecular weight432.568
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP3.9
SynonymsBDBM50313181
(R)-2-((R)-1-ethyl-3-methyl-4-(p-tolyloxymethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-N-methyl-2-phenylacetamide
Inchi KeyAEGZZSHIIWIBBQ-UKILVPOCSA-N
Inchi IDInChI=1S/C26H32N4O2/c1-5-30-22-15-16-29(25(26(31)27-4)20-9-7-6-8-10-20)23(24(22)19(3)28-30)17-32-21-13-11-18(2)12-14-21/h6-14,23,25H,5,15-17H2,1-4H3,(H,27,31)/t23-,25+/m0/s1
PubChem CID46880450
ChEMBLCHEMBL1080571
IUPHARN/A
BindingDB50313181
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC5010000.0 nMPMID20144866BindingDB,ChEMBL

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