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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

NameMLS000096514
Molecular formulaC16H11NO4S2
IUPAC name(2-oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
Molecular weight345.387
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP4.0
Synonyms2-oxooxolan-3-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
MolPort-004-014-588
5-(1,3-benzothiazol-2-yl)-2-thiophenecarboxylic acid (2-oxo-3-oxolanyl) ester
HMS1744G05
SR-01000040203
[ Show all ]
Inchi KeyAKUDASUHMBZVPZ-UHFFFAOYSA-N
Inchi IDInChI=1S/C16H11NO4S2/c18-15-10(7-8-20-15)21-16(19)13-6-5-12(22-13)14-17-9-3-1-2-4-11(9)23-14/h1-6,10H,7-8H2
PubChem CID2997660
ChEMBLCHEMBL1336039
IUPHARN/A
BindingDB38923
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC501976.0 nM, PubChem BioAssay data setBindingDB,ChEMBL
IC509489.0 nM, PubChem BioAssay data setBindingDB,ChEMBL

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