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	MLS001004438
Molecular formula	C18H16Cl2N2O4
IUPAC name	[2-(N-methylanilino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
Molecular weight	395.236
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.5
Synonyms	AKOS033667022 MolPort-004-027-622 CHEMBL1344943 ZINC3374821 2-[(2,4-dichlorobenzoyl)amino]acetic acid [2-keto-2-(N-methylanilino)ethyl] ester MCULE-1181303701 [methyl(phenyl)carbamoyl]methyl 2-[(2,4-dichlorophenyl)formamido]acetate BDBM88635 SMR000348067 cid_2492526 [2-(N-methylanilino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate 2-[[(2,4-dichlorophenyl)-oxomethyl]amino]acetic acid [2-(N-methylanilino)-2-oxoethyl] ester AC1M8RQO Z19242028 HMS2669J13 [2-[methyl(phenyl)amino]-2-oxidanylidene-ethyl] 2-[(2,4-dichlorophenyl)carbonylamino]ethanoate 727983-53-1 [ Show all ]
Inchi Key	AJDUDPWRLIMVAH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H16Cl2N2O4/c1-22(13-5-3-2-4-6-13)16(23)11-26-17(24)10-21-18(25)14-8-7-12(19)9-15(14)20/h2-9H,10-11H2,1H3,(H,21,25)
PubChem CID	2492526
ChEMBL	CHEMBL1344943
IUPHAR	N/A
BindingDB	88635
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	<64595.0 nM	, PubChem BioAssay data set	BindingDB,ChEMBL

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