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	MLS000698493
Molecular formula	C21H25ClN2O2
IUPAC name	N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
Molecular weight	372.893
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	4.9
Synonyms	N-(3-chloro-4,5-diethoxybenzyl)-N-[2-(1H-indol-3-yl)ethyl]amine SMR000228921 AC1LYAPE HMS2554A08 MolPort-000-865-400 BDBM88460 N-[(3-chloranyl-4,5-diethoxy-phenyl)methyl]-2-(1H-indol-3-yl)ethanamine (3-chloro-4,5-diethoxy-benzyl)-[2-(1H-indol-3-yl)ethyl]amine CHEMBL1346904 STK510480 AKOS001479339 MCULE-9997398481 N-(3-chloro-4,5-diethoxybenzyl)-2-(1H-indol-3-yl)ethanamine CCG-121881 N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine cid_1818022 ZINC2181924 AN-465/42889737 [ Show all ]
Inchi Key	APABSGRYLLJSEU-UHFFFAOYSA-N
Inchi ID	InChI=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 CID	1818022
ChEMBL	CHEMBL1346904
IUPHAR	N/A
BindingDB	88460
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	<89201.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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