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	CHEMBL172543
Molecular formula	C33H40N6O5
IUPAC name	(2R)-2-[[2-[(1S)-1-(azepane-1-carbonylamino)-3-methylbutyl]-5-(1-methylindol-3-yl)-1,3-oxazole-4-carbonyl]amino]-3-pyridin-2-ylpropanoic acid
Molecular weight	600.72
Hydrogen bond acceptor	7
Hydrogen bond donor	3
XlogP	4.3
Synonyms	(R)-2-{[2-{(S)-1-[(Azepane-1-carbonyl)-amino]-3-methyl-butyl}-5-(1-methyl-1H-indol-3-yl)-oxazole-4-carbonyl]-amino}-3-pyridin-2-yl-propionic acid BDBM50049984
Inchi Key	ASXATNKZOAJLHC-IZZNHLLZSA-N
Inchi ID	InChI=1S/C33H40N6O5/c1-21(2)18-25(36-33(43)39-16-10-4-5-11-17-39)31-37-28(29(44-31)24-20-38(3)27-14-7-6-13-23(24)27)30(40)35-26(32(41)42)19-22-12-8-9-15-34-22/h6-9,12-15,20-21,25-26H,4-5,10-11,16-19H2,1-3H3,(H,35,40)(H,36,43)(H,41,42)/t25-,26+/m0/s1
PubChem CID	10675093
ChEMBL	CHEMBL172543
IUPHAR	N/A
BindingDB	50049984
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
13612	Endothelin receptor type B	P35463	EDNRB	Sus scrofa (Pig)	443
13611	Endothelin-1 receptor	P26684	Ednra	Rattus norvegicus (Rat)	426

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