Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER I-TASSER-MTD C-I-TASSER CR-I-TASSER QUARK C-QUARK LOMETS MUSTER CEthreader SEGMER DeepFold DeepFoldRNA FoldDesign COFACTOR COACH MetaGO TripletGO IonCom FG-MD ModRefiner REMO DEMO DEMO-EM SPRING COTH Threpp PEPPI BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign BindProf BindProfX SSIPe GPCR-I-TASSER MAGELLAN ResQ STRUM DAMpred

TM-score TM-align US-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR SVMSEQ NeBcon ResPRE TripletRes DeepPotential WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner GPU-I-TASSER

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

You can:

GPCR

NameMelatonin receptor type 1A
SpeciesHomo sapiens (Human)
GeneMTNR1A
SynonymMT1 receptor
MelR
Mel1a receptor
Mel-1A-R
DiseaseInsomnia
Anxiety disorder
Circadian rhythm sleep disorder
Major depressive disorder
Sleep disorders
Length350
Amino acid sequenceMQGNGSALPNASQPVLRGDGARPSWLASALACVLIFTIVVDILGNLLVILSVYRNKKLRNAGNIFVVSLAVADLVVAIYPYPLVLMSIFNNGWNLGYLHCQVSGFLMGLSVIGSIFNITGIAINRYCYICHSLKYDKLYSSKNSLCYVLLIWLLTLAAVLPNLRAGTLQYDPRIYSCTFAQSVSSAYTIAVVVFHFLVPMIIVIFCYLRIWILVLQVRQRVKPDRKPKLKPQDFRNFVTMFVVFVLFAICWAPLNFIGLAVASDPASMVPRIPEWLFVASYYMAYFNSCLNAIIYGLLNQNFRKEYRRIIVSLCTARVFFVDSSNDVADRVKWKPSPLMTNNNVVKVDSV
UniProtP48039
Protein Data BankN/A
GPCR-HGmod modelP48039
3D structure modelThis predicted structure model is from GPCR-EXP P48039.
BioLiPN/A
Therapeutic Target DatabaseT97613
ChEMBLCHEMBL1945
IUPHAR287
DrugBankBE0000515

Ligand

NameCHEMBL1095195
Molecular formulaC34H38N2O4
IUPAC nameN-[2-[7-[4-[8-(2-acetamidoethyl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]ethyl]but-3-enamide
Molecular weight538.688
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP6.7
SynonymsN-[2-(7-{4-[8-(2-vinylacetylaminoethyl)naphthalen-2-yloxy]butoxy}naphthalen-1-yl)-ethyl]acetamide
BDBM50316697
Inchi KeyBWDFKJLWRRJJBS-UHFFFAOYSA-N
Inchi IDInChI=1S/C34H38N2O4/c1-3-8-34(38)36-20-18-29-12-7-10-27-14-16-31(24-33(27)29)40-22-5-4-21-39-30-15-13-26-9-6-11-28(32(26)23-30)17-19-35-25(2)37/h3,6-7,9-16,23-24H,1,4-5,8,17-22H2,2H3,(H,35,37)(H,36,38)
PubChem CID46888520
ChEMBLCHEMBL1095195
IUPHARN/A
BindingDB50316697
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
EC5012.0 nMPMID20444610BindingDB,ChEMBL
Emax26.6 %PMID20444610ChEMBL
Imax71.0 %PMID20444610ChEMBL
Kb4.3 nMPMID20444610ChEMBL
Ki0.79 nMPMID20444610BindingDB,ChEMBL

yangzhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218