Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●ATGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred ●TCRfinder

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●TM-search ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●DeepMSA2 ●rMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●HPmod ●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	G-protein coupled receptor 35
Species	Homo sapiens (Human)
Gene	GPR35
Synonym	G-protein coupled receptor 3 GPR35 KYNA receptor Kynurenic acid receptor
Disease	N/A
Length	309
Amino acid sequence	MNGTYNTCGSSDLTWPPAIKLGFYAYLGVLLVLGLLLNSLALWVFCCRMQQWTETRIYMTNLAVADLCLLCTLPFVLHSLRDTSDTPLCQLSQGIYLTNRYMSISLVTAIAVDRYVAVRHPLRARGLRSPRQAAAVCAVLWVLVIGSLVARWLLGIQEGGFCFRSTRHNFNSMAFPLLGFYLPLAVVVFCSLKVVTALAQRPPTDVGQAEATRKAARMVWANLLVFVVCFLPLHVGLTVRLAVGWNACALLETIRRALYITSKLSDANCCLDAICYYYMAKEFQEASALAVAPSAKAHKSQDSLCVTLA
UniProt	Q9HC97
Protein Data Bank	N/A
GPCR-HGmod model	Q9HC97
3D structure model	This predicted structure model is from GPCR-EXP Q9HC97.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL1293267
IUPHAR	102
DrugBank	BE0005562

Ligand

Name	ellagic acid
Molecular formula	C14H6O8
IUPAC name	6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Molecular weight	302.194
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	1.1
Synonyms	SR-01000721925-4 TNP00132 [1]Benzopyrano[5,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy- NSC758198 SBI-0051742.P002 SPECTRUM1502245 AX8127215 MFCD00006914 BIDD:GT0565 NCGC00017245-03 C.I. 75270 NCGC00017245-12 CHEBI:4775 NSC 656272 Diphenic acid, 4,4',5,5',6,6'-hexahydroxy-, di-delta-lactone EINECS 207-508-3 2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione Ellagic acid dihydrate 4,4',5,5',6,6'-Hexahydroxydiphenic acid 2,6,2',6'-dilactone hydrate Ellagic acid, primary pharmaceutical reference standard AB00052292_12 HMS1921N20 Acidum ellagicum KBioGR_001080 Spectrum4_000750 SR-01000721925-7 UNII-19YRN3ZS9P Polyphenolic SCHEMBL20429 BCP10830 MLS000069632 BRN 0047549 NCGC00017245-06 CAS-476-66-4 NCGC00094975-03 cid_5281855 NSC-758198 DSSTox_GSID_20557 (1,1'-Biphenyl)-2,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone Eleagate 2,3,7,8-tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione Ellagic acid, 476-66-4 5-19-07-00108 (Beilstein Handbook Reference) FT-0603405 AC-11647 I04-0032 AK162122 Lagistase SR-01000721925 STK801964 ZX-AFC000221 s1327 SMR000058244 LS-1285 Benzoaric acid NCGC00017245-01 C-18851 NCGC00017245-09 CCRIS 774 NCI60_003869 DB08846 E0375 2,3,7,8-Tetrahydroxy(1)benzopyrano(5,4,3-cde)-(1)benzopyran-5,10-dione Ellagic 4,4',5,5',6,6'-HEXAHYDROXYDIPHENIC ACID 2,6,2',6'- Ellagic acid, >=96.0% (HPCE) 6244AF Gallogen, astringent Acido elagico KBio2_006810 AN-45155 Spectrum2_000905 SR-01000721925-5 Tox21_110805 [1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy- Oprea1_032884 SC-17946 BBL009292 MFCD00149494 BIE1001 NCGC00017245-04 C10788 NCGC00094975-01 NSC-407286 Diphenic acid,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone Elagic Acid 2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione # Ellagic acid hydrate Ellagicacid AB0073029 HSDB 7574 Acidum ellagicum [INN-Latin] KBioSS_001674 Spectrum5_000959 ST057073 W-202834 Pomegranate juice SDCCGMLS-0066664.P001 Llagate BDBM4078 MLS006011868 BS0259 NCGC00017245-07 CC-27449 NCGC00094975-04 CS-2067 NSC407286 DSSTox_RID_75657 19YRN3ZS9P Eleagic acid 2zjw Ellagic acid, 97% 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0;{4,16}.0;{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione Gallogen (astringent) Acide ellagique KBio2_001674 AKOS004120045 SR-01000721925-3 tetrahydroxy[?]dione [1,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone NSC656272 SBB006501 SPBio_000750 LTK-20 BIDD:ER0482 NCGC00017245-02 C.I. 55005 NCGC00017245-10 CE-039 NSC 407286 Diphenic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone EBD2138595 2,3,7,8-Tetrahydroxy-[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione 4,4',5,5',6,6'-hexahydroxydiphenic acid 2,6,2',6'-dilactone Ellagic acid, analytical standard AB00052292_11 H2736 Acido elagico [INN-Spanish] KBio3_002450 AS-35095 Spectrum3_001535 SR-01000721925-6 Tox21_110805_1 Pharmakon1600-01502245 SCHEMBL19184504 BCBcMAP01_000154 MLS-0066664.0001 BRD-K30466858-001-05-4 NCGC00017245-05 C14H6O8 NCGC00094975-02 CHEMBL6246 NSC-656272 DSSTox_CID_557 (1)Benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy- Elagostasine 2,3,7,8-Tetrahydroxy[1]benzopyrano-[5,4,3-cde][1]benzopyran-5,10-dione Ellagic acid [INN:DCF] 476-66-4 Ellagsaeure AB2000047 HY-B0183 AFSDNFLWKVMVRB-UHFFFAOYSA-N KS-00000G4Q Spectrum_001194 ST24038499 ZINC3872446 REF SMP1_000111 Llagic acid Benzoarate MolPort-000-861-050 BSPBio_002950 NCGC00017245-08 CCG-36358 NCGC00178375-01 D0A1CM DTXSID2020557 2,3,7,8-Tetrahydroxy(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione Ellagate 4,4 inverted exclamation marka,5,5 inverted exclamation marka,6,6 inverted exclamation marka-Hexahydroxydiphenic acid 2,6,2 inverted exclamation marka,6 inverted exclamation marka-dilactone Ellagic acid, >=95% (HPLC), powder, from tree bark 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione Gallogen (VAN) Acide ellagique [INN-French] KBio2_004242 Alizarine Yellow [ Show all ]
Inchi Key	AFSDNFLWKVMVRB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
PubChem CID	5281855
ChEMBL	CHEMBL6246
IUPHAR	N/A
BindingDB	4078
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	110.0 nM	PMID24900447	BindingDB,ChEMBL
EC50	2960.0 nM	PMID24900447	BindingDB,ChEMBL
Efficacy	319.0 picometer	PMID24900447	ChEMBL
IC50	100.0 nM	PMID24900447	BindingDB,ChEMBL
Ratio	3.4 -	PMID24900447	ChEMBL

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