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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

NameCHEMBL3669041
Molecular formulaC20H22BrN7O
IUPAC name[(2S,3R)-3-[(5-bromopyridin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)pyridin-2-yl]methanone
Molecular weight456.348
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP3.6
SynonymsUS9115117, 92
BDBM175190
SCHEMBL16031798
Inchi KeyDWCUIOSJUIMPEX-GOEBONIOSA-N
Inchi IDInChI=1S/C20H22BrN7O/c1-13-10-17(28-24-7-8-25-28)19(23-11-13)20(29)27-9-3-4-16(14(27)2)26-18-6-5-15(21)12-22-18/h5-8,10-12,14,16H,3-4,9H2,1-2H3,(H,22,26)/t14-,16+/m0/s1
PubChem CID90405596
ChEMBLCHEMBL3669041
IUPHARN/A
BindingDB175190
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki18.0 nM, NoneBindingDB,ChEMBL

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