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:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL448536
Molecular formula	C35H42N12O5
IUPAC name	(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-cyanophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
Molecular weight	710.8
Hydrogen bond acceptor	8
Hydrogen bond donor	9
XlogP	-0.3
Synonyms	Ac-His-DPhe(pCN)-Arg-Trp-NH2 BDBM50252896
Inchi Key	DBWQPEKZJYCIEE-ZXYZSCNASA-N
Inchi ID	InChI=1S/C35H42N12O5/c1-20(48)44-30(15-24-18-40-19-43-24)34(52)47-29(13-21-8-10-22(16-36)11-9-21)33(51)45-27(7-4-12-41-35(38)39)32(50)46-28(31(37)49)14-23-17-42-26-6-3-2-5-25(23)26/h2-3,5-6,8-11,17-19,27-30,42H,4,7,12-15H2,1H3,(H2,37,49)(H,40,43)(H,44,48)(H,45,51)(H,46,50)(H,47,52)(H4,38,39,41)/t27-,28-,29+,30-/m0/s1
PubChem CID	25108141
ChEMBL	CHEMBL448536
IUPHAR	N/A
BindingDB	50252896
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
56082	Melanocortin receptor 3	P33033	Mc3r	Mus musculus (Mouse)	323
56084	Melanocortin receptor 4	P56450	Mc4r	Mus musculus (Mouse)	332
56081	Melanocortin receptor 5	P41149	Mc5r	Mus musculus (Mouse)	325
56083	Melanocyte-stimulating hormone receptor	Q01727	Mc1r	Mus musculus (Mouse)	315

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