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 receptor type B
Species	Sus scrofa (Pig)
Gene	EDNRB
Synonym	Endothelin receptor non-selective type ET-B ET-BR
Disease	N/A for non-human GPCRs
Length	443
Amino acid sequence	MQPLRSLCGRALVALIFACGVAGVQSEERGFPPAGATPPALRTGEIVAPPTKTFWPRGSNASLPRSSSPPQMPKGGRMAGPPARTLTPPPCEGPIEIKDTFKYINTVVSCLVFVLGIIGNSTLLRIIYKNKCMRNGPNILIASLALGDLLHIIIDIPINVYKLLAEDWPFGVEMCKLVPFIQKASVGITVLSLCALSIDRYRAVASWSRIKGIGVPKWTAVEIVLIWVVSVVLAVPEALGFDMITTDYKGNRLRICLLHPTQKTAFMQFYKTAKDWWLFSFYFCLPLAITAFFYTLMTCEMLRKKSGMQIALNDHLKQRREVAKTVFCLVLVFALCWLPLHLSRILKLTLYDQNDSNRCELLSFLLVLDYIGINMASLNSCINPIALYLVSKRFKNCFKSCLCCWCQSFEEKQSLEEKQSCLKFKANDHGYDNFRSSNKYSSS
UniProt	P35463
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	CHEMBL3949
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL113611
Molecular formula	C30H40N2O6
IUPAC name	(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
Molecular weight	524.658
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	2.3
Synonyms	2beta-(4-Methoxyphenyl)-4beta-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(dibutylcarbamoylmethyl)pyrrolidine-3alpha-carboxylic acid (2R,3R,4S)-1-Dibutylcarbamoylmethyl-4-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid 1-Dibutylcarbamoylmethyl-4-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid BDBM50056057
Inchi Key	DFPCVVZATIUBJZ-USOMCTOXSA-N
Inchi ID	InChI=1S/C30H40N2O6/c1-4-6-14-31(15-7-5-2)27(33)20-32-19-24(22-10-13-25-26(18-22)38-17-16-37-25)28(30(34)35)29(32)21-8-11-23(36-3)12-9-21/h8-13,18,24,28-29H,4-7,14-17,19-20H2,1-3H3,(H,34,35)/t24-,28-,29+/m1/s1
PubChem CID	10673644
ChEMBL	CHEMBL113611
IUPHAR	N/A
BindingDB	50056057
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	930.0 nM	PMID9022798	ChEMBL
IC50	930.0 nM	PMID9022798	BindingDB

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