Zhang Lab

National University of Singapore

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

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Melanocortin receptor 4
Species	Homo sapiens (Human)
Gene	MC4R
Synonym	MC4-R MC4 receptor
Disease	Obesity; Sexual dysfunction Obesity; Diabetes Obesity Metabolic disorders Sexual dysfunction Sexual dysfunction; Obesity Female sexual dysfunction Erectile dysfunction Cachexia Anorexia nervosa cachexia [ Show all ]
Length	332
Amino acid sequence	MVNSTHRGMHTSLHLWNRSSYRLHSNASESLGKGYSDGGCYEQLFVSPEVFVTLGVISLLENILVIVAIAKNKNLHSPMYFFICSLAVADMLVSVSNGSETIVITLLNSTDTDAQSFTVNIDNVIDSVICSSLLASICSLLSIAVDRYFTIFYALQYHNIMTVKRVGIIISCIWAACTVSGILFIIYSDSSAVIICLITMFFTMLALMASLYVHMFLMARLHIKRIAVLPGTGAIRQGANMKGAITLTILIGVFVVCWAPFFLHLIFYISCPQNPYCVCFMSHFNLYLILIMCNSIIDPLIYALRSQELRKTFKEIICCYPLGGLCDLSSRY
UniProt	P32245
Protein Data Bank	N/A
GPCR-HGmod model	P32245
3D structure model	This predicted structure model is from GPCR-EXP P32245.
BioLiP	N/A
Therapeutic Target Database	T72458
ChEMBL	CHEMBL259
IUPHAR	285
DrugBank	N/A

Ligand

Name	CHEMBL380437
Molecular formula	C35H45N5O2
IUPAC name	2-[3-[(2S,4R)-1-[(2R)-2-benzyl-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butanoyl]-4-phenylmethoxypyrrolidin-2-yl]propyl]guanidine
Molecular weight	567.778
Hydrogen bond acceptor	4
Hydrogen bond donor	3
XlogP	4.3
Synonyms	BDBM50179464 N-{3-[(2S,4R)-4-benzyloxy-1-((R)-2-benzyl-4-(S)-1,2,3,4-tetrahydro-isoquinolin-3-yl-butyryl)-pyrrolidin-2-yl]-propyl}-guanidine
Inchi Key	CCZXZVFJUFMBBA-NWAHQLIBSA-N
Inchi ID	InChI=1S/C35H45N5O2/c36-35(37)38-19-9-16-32-22-33(42-25-27-12-5-2-6-13-27)24-40(32)34(41)29(20-26-10-3-1-4-11-26)17-18-31-21-28-14-7-8-15-30(28)23-39-31/h1-8,10-15,29,31-33,39H,9,16-25H2,(H4,36,37,38)/t29-,31+,32+,33-/m1/s1
PubChem CID	44409206
ChEMBL	CHEMBL380437
IUPHAR	N/A
BindingDB	50179464
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
EC50	142.0 nM	PMID16376076	BindingDB,ChEMBL
Emax	76.0 %	PMID16376076	ChEMBL
Ki	76.0 nM	PMID16376076	BindingDB,ChEMBL

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