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	Endothelin-1 receptor
Species	Rattus norvegicus (Rat)
Gene	Ednra
Synonym	endothelin A receptor Endothelin receptor type A {ECO:0000312\|RGD:2535} ENDOR endothelin-1 receptor ET-A ET-AR ETA receptor Gpcr10 [ Show all ]
Disease	N/A for non-human GPCRs
Length	426
Amino acid sequence	MGVLCFLASFWLALVGGAIADNAERYSANLSSHVEDFTPFPGTEFNFLGTTLQPPNLALPSNGSMHGYCPQQTKITTAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFDHNDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLITAIEIVSIWILSFILAIPEAIGFVMVPFEYKGEQHRTCMLNATTKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWFPLHLSRILKKTVYDEMDKNRCELLSFLLLMDYIGINLATMNSCINPIALYFVSKKFKNCFQSCLCCCCHQSKSLMTSVPMNGTSIQWKNQEQNHNTERSSHKDSMN
UniProt	P26684
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL4566
IUPHAR	219
DrugBank	N/A

Ligand

Name	CHEMBL172071
Molecular formula	C26H33N5O7S2
IUPAC name	N-[2-cyclopropyl-6-[2-(ethylsulfonylamino)ethoxy]-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
Molecular weight	591.698
Hydrogen bond acceptor	12
Hydrogen bond donor	2
XlogP	3.3
Synonyms	5-i-propyl-N-[6-(2-ethanesulfonylamino-ethoxy)-5-(o-methoxyphenoxy)-2-cyclopropyl-pyrimidin-4-yl]-pyridine-2-sulfonamide SCHEMBL7196209 BDBM50124428 GWBCKOWLDKFIHO-UHFFFAOYSA-N 5-Isopropyl-pyridine-2-sulfonic acid [2-cyclopropyl-6-(2-ethanesulfonylamino-ethoxy)-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-amide N-[2-[2-Cyclopropyl-5-(2-methoxyphenoxy)6-(5-isopropyl-2-pyridinylsulfonylamino)-4-pyrimidinyloxy]ethyl]ethanesulfonamide [ Show all ]
Inchi Key	GWBCKOWLDKFIHO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H33N5O7S2/c1-5-39(32,33)28-14-15-37-26-23(38-21-9-7-6-8-20(21)36-4)25(29-24(30-26)18-10-11-18)31-40(34,35)22-13-12-19(16-27-22)17(2)3/h6-9,12-13,16-18,28H,5,10-11,14-15H2,1-4H3,(H,29,30,31)
PubChem CID	9873255
ChEMBL	CHEMBL172071
IUPHAR	N/A
BindingDB	50124428
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Kd	346.74 nM	PMID12617928	ChEMBL

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