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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

NameCHEMBL3669566
Molecular formulaC27H28N4O
IUPAC name2-(1H-indol-3-ylmethyl)-9-isoquinolin-1-yl-2,9-diazaspiro[5.5]undecan-10-one
Molecular weight424.548
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP4.1
SynonymsBDBM102291
SCHEMBL13448316
US8530648, 162
Inchi KeyACNWTJLIAHFHEQ-UHFFFAOYSA-N
Inchi IDInChI=1S/C27H28N4O/c32-25-16-27(12-15-31(25)26-23-8-2-1-6-20(23)10-13-28-26)11-5-14-30(19-27)18-21-17-29-24-9-4-3-7-22(21)24/h1-4,6-10,13,17,29H,5,11-12,14-16,18-19H2
PubChem CID70905313
ChEMBLCHEMBL3669566
IUPHARN/A
BindingDB102291
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki1245.0 nM, NoneBindingDB,ChEMBL

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