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

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

NameCHEMBL420581
Molecular formulaC40H56N10O5
IUPAC name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(dimethylamino)hexanamide
Molecular weight756.953
Hydrogen bond acceptor8
Hydrogen bond donor8
XlogP2.8
SynonymsBDBM50116864
(S)-2-{(R)-2-[(S)-2-Butylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-phenyl-propionylamino}-6-dimethylamino-hexanoic acid [(S)-1-(carbamoylmethyl-carbamoyl)-2-(1H-indol-3-yl)-ethyl]-amide
Inchi KeyCISIOQFTZFUVDT-KMSCUOMXSA-N
Inchi IDInChI=1S/C40H56N10O5/c1-4-5-18-43-33(22-29-24-42-26-46-29)39(54)48-34(20-27-13-7-6-8-14-27)40(55)47-32(17-11-12-19-50(2)3)38(53)49-35(37(52)45-25-36(41)51)21-28-23-44-31-16-10-9-15-30(28)31/h6-10,13-16,23-24,26,32-35,43-44H,4-5,11-12,17-22,25H2,1-3H3,(H2,41,51)(H,42,46)(H,45,52)(H,47,55)(H,48,54)(H,49,53)/t32-,33-,34+,35-/m0/s1
PubChem CID44317278
ChEMBLCHEMBL420581
IUPHARN/A
BindingDB50116864
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
EC501670.0 nMPMID12161144BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417