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	CHEMBL308584
Molecular formula	C31H47N5O5S
IUPAC name	2-[[(2R)-2-[[2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
Molecular weight	601.807
Hydrogen bond acceptor	6
Hydrogen bond donor	5
XlogP	4.8
Synonyms	BDBM50051432 2-[(R)-2-{2-[((2S,6R)-2,6-Dimethyl-piperidine-1-carbonyl)-amino]-4-methyl-pentanoylamino}-3-(2-methyl-1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyric acid
Inchi Key	GRBBTKDQISANRY-PTXMJFOZSA-N
Inchi ID	InChI=1S/C31H47N5O5S/c1-18(2)16-26(35-31(41)36-19(3)10-9-11-20(36)4)28(37)34-27(29(38)33-25(30(39)40)14-15-42-6)17-23-21(5)32-24-13-8-7-12-22(23)24/h7-8,12-13,18-20,25-27,32H,9-11,14-17H2,1-6H3,(H,33,38)(H,34,37)(H,35,41)(H,39,40)/t19-,20+,25?,26?,27-/m1/s1
PubChem CID	44314575
ChEMBL	CHEMBL308584
IUPHAR	N/A
BindingDB	50051432
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	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
103208	Endothelin receptor type B	P35463	EDNRB	Sus scrofa (Pig)	443
103209	Endothelin-1 receptor	Q29010	EDNRA	Sus scrofa (Pig)	427

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