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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

NameCHEMBL182269
Molecular formulaC24H25N3O3
IUPAC name1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-pyridin-3-ylphenyl)urea
Molecular weight403.482
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP3.3
SynonymsAJAHHNBMOVHVLZ-VXKWHMMOSA-N
SCHEMBL6344938
1-((4S,5S)-2,2-Dimethyl-4-phenyl-[1,3]dioxan-5-yl)-3-(2-pyridin-3-yl-phenyl)-urea
Inchi KeyAJAHHNBMOVHVLZ-VXKWHMMOSA-N
Inchi IDInChI=1S/C24H25N3O3/c1-24(2)29-16-21(22(30-24)17-9-4-3-5-10-17)27-23(28)26-20-13-7-6-12-19(20)18-11-8-14-25-15-18/h3-15,21-22H,16H2,1-2H3,(H2,26,27,28)/t21-,22-/m0/s1
PubChem CID44393285
ChEMBLCHEMBL182269
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki>5011.87 nMPMID15261275ChEMBL

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