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

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

TM-score TM-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 WDL-RF ATPbind DockRMSD DeepMSA FASPR

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

You can:

GPCR

NameMelanocortin receptor 4
SpeciesHomo sapiens (Human)
GeneMC4R
SynonymMC4-R
MC4 receptor
DiseaseObesity; Sexual dysfunction
Obesity; Diabetes
Obesity
Metabolic disorders
Sexual dysfunction
[ Show all ]
Length332
Amino acid sequenceMVNSTHRGMHTSLHLWNRSSYRLHSNASESLGKGYSDGGCYEQLFVSPEVFVTLGVISLLENILVIVAIAKNKNLHSPMYFFICSLAVADMLVSVSNGSETIVITLLNSTDTDAQSFTVNIDNVIDSVICSSLLASICSLLSIAVDRYFTIFYALQYHNIMTVKRVGIIISCIWAACTVSGILFIIYSDSSAVIICLITMFFTMLALMASLYVHMFLMARLHIKRIAVLPGTGAIRQGANMKGAITLTILIGVFVVCWAPFFLHLIFYISCPQNPYCVCFMSHFNLYLILIMCNSIIDPLIYALRSQELRKTFKEIICCYPLGGLCDLSSRY
UniProtP32245
Protein Data BankN/A
GPCR-HGmod modelP32245
3D structure modelThis predicted structure model is from GPCR-EXP P32245.
BioLiPN/A
Therapeutic Target DatabaseT72458
ChEMBLCHEMBL259
IUPHAR285
DrugBankN/A

Ligand

NameMLS000698493
Molecular formulaC21H25ClN2O2
IUPAC nameN-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
Molecular weight372.893
Hydrogen bond acceptor3
Hydrogen bond donor2
XlogP4.9
SynonymsN-(3-chloro-4,5-diethoxybenzyl)-N-[2-(1H-indol-3-yl)ethyl]amine
SMR000228921
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
AC1LYAPE
AN-465/42889737
[ Show all ]
Inchi KeyAPABSGRYLLJSEU-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H25ClN2O2/c1-3-25-20-12-15(11-18(22)21(20)26-4-2)13-23-10-9-16-14-24-19-8-6-5-7-17(16)19/h5-8,11-12,14,23-24H,3-4,9-10,13H2,1-2H3
PubChem CID1818022
ChEMBLCHEMBL1346904
IUPHARN/A
BindingDB88460
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC50<89201.0 nM, PubChem BioAssay data setBindingDB,ChEMBL

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