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	P2Y purinoceptor 13
Species	Homo sapiens (Human)
Gene	P2RY13
Synonym	G-protein coupled receptor 86 purinergic receptor P2Y, G-protein coupled 13 purinergic receptor P2Y P2Y13 receptor P2Y13 G protein-coupled receptor 86 GPR94 G-protein coupled receptor 94 P2Y purinoceptor 13 [ Show all ]
Disease	N/A
Length	354
Amino acid sequence	MTAAIRRQRELSILPKVTLEAMNTTVMQGFNRSERCPRDTRIVQLVFPALYTVVFLTGILLNTLALWVFVHIPSSSTFIIYLKNTLVADLIMTLMLPFKILSDSHLAPWQLRAFVCRFSSVIFYETMYVGIVLLGLIAFDRFLKIIRPLRNIFLKKPVFAKTVSIFIWFFLFFISLPNTILSNKEATPSSVKKCASLKGPLGLKWHQMVNNICQFIFWTVFILMLVFYVVIAKKVYDSYRKSKSKDRKNNKKLEGKVFVVVAVFFVCFAPFHFARVPYTHSQTNNKTDCRLQNQLFIAKETTLFLAATNICMDPLIYIFLCKKFTEKLPCMQGRKTTASSQENHSSQTDNITLG
UniProt	Q9BPV8
Protein Data Bank	N/A
GPCR-HGmod model	Q9BPV8
3D structure model	This predicted structure model is from GPCR-EXP Q9BPV8.
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	N/A
IUPHAR	329
DrugBank	N/A

Ligand

Name	suramin
Molecular formula	C51H40N6O23S6
IUPAC name	8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Molecular weight	1297.26
Hydrogen bond acceptor	23
Hydrogen bond donor	12
XlogP	1.5
Synonyms	Naganol 6 Na 8,8''-[Carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonyl-imino]]bis-1,3,5-naphthalenetrisulfonic acid(suramin) NSC34936 8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bisnaphthalene-1,3,5-trisulphonic acid AC1L1K6K UNII-6032D45BEM BRD-K70327167-348-09-2 CHEBI:45906 DivK1c_006758 Fourneau KBio2_004965 1,3,5-Naphthalenetrisulfonicacid,8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis- m,m'-Ureylen-bis-(8-(m-(benzamido)-p-toluamido)naphthalin-1,3,5-trisulfonsaeure) 129-46-4 (hexa-hydrochloride salt) 3-14-00-02267 (Beilstein Handbook Reference) NCGC00163318-01 8,8'-[Carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonyl-imino]]bis-1,3,5-naphthalenetrisulfonic acid Sodium suramin 8,8-[Carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bisnaphthalene-1,3,5-trisulphonic acid Suramine sodium Antrypol C07974 CS-4444 DSSTox_RID_81548 GTPL1728 1,3,5-Naphthalenetrisulfonic acid, 8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis- (9CI) KBioGR_001774 1,5-Naphthalenetrisulfonic acid, 8,8'-[ureylenebis[m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino]]di-, hexasodium salt Moranyl Naganine 6032D45BEM NSC 34936 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFONIC ACID Spectrum4_001247 8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid Tox21_112045 Belganyl CAS-145-63-1 Farma KBio1_001702 1,3,5-Naphthalenetrisulfonic acid, 8,8'-[ureylenebis[m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino]]di-(8CI) Lopac0_001182 104283-EP2298761A1 Naphuride 8,8''-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFONIC ACID SCHEMBL3161 8,8'-[Ureylenebis[m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino]]di-1,3,5-naphthalenetrisulfonic acid Suramin, Hexasodium Salt AKOS030526554 US8835659, Suramin BRN 3230873 DSSTox_CID_26344 Germanin 1,3,5-Naphthalenetrisulfonic acid, 8,8'-(carbonylbis(imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino))bis- KBio2_007533 1,3,5-Naphthylenetrisulfonic acid, 8,8'-(ureylenebis(m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino))di- MMV637953 145-63-1 5,5'',5''''-[1,3,6-naphthalenetriyltris(sulfonylimino)]tris[1,3-benzenesulfonate analogue NCGC00163318-02 8,8'-[Carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonyl-imino]]bis-1,3,5-napthalenetrisulfonic acid SpecPlus_000662 8-[(4-methyl-3-{[3-({[3-({2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)phenyl]carbamoyl}amino)benzene]amido}benzene)amido]naphthalene-1,3,5-trisulfonic acid SVR Bayer 205 C51H40N6O23S6 CTK7G6721 DTXSID1046344 Harnstoff, symmetischer der 3-aminobenzoyl-3-amino-4-methylbenzoyl-1-naphthylamin-4,6,8-trisulfonsaeure 1,3,5-Naphthalenetrisulfonic acid, 8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-(9CI) KBioSS_002402 1,5-Naphthylenetrisulfonic acid, 8,8'-[ureylenebis[m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino]]di-, hexasodium salt Naganil Naganol 8,8''-(Carbonylbis(imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino))bisnaphthalene-1,3,5-trisulphonic acid NSC-34936 8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-1,3,5-naphthalenetrisulphonic acid Spectrum_001877 8-{4-methyl-3-[3-({[3-({2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)phenyl]carbamoyl}amino)benzamido]benzamido}naphthalene-1,3,5-trisulfonic acid Tox21_112045_1 BRD-K70327167-348-01-9 CCG-36173 DB04786 Farma 939 KBio2_002397 1,3,5-Naphthalenetrisulfonic acid, 8,8'-[ureylenebis[m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino]]di-, hexasodium salt LS-95867 104283-EP2301627A1 NCGC00025177-08 8,8'-(Carbonylbis(imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino))bisnaphthalene-1,3,5-trisulphonic acid SGCTO-001 8,8'-{carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]}dinaphthalene-1,3,5-trisulfonic acid Suramine AN-43641 WLN: L66J BSWQ DSWQ GSWQ JMVR D1 CMVR CMVMR CVMR B1 EVM-JL66J BSWQ DSWQ GSWQ &-NA-6 BSPBio_002248 CHEMBL265502 DSSTox_GSID_46344 Germanin (TN) 1,3,5-naphthalenetrisulfonic acid, 8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis- KBio3_001468 1,5-Naphthalenetrisulfonic acid, 8,8'-[carbonylbis[imino-3,1-phenylenecarbonylimino(4-methyl-3,1-phenylene)carbonylimino]]bis-, hexasodium salt Moranil NCGC00163318-03 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFONIC Spectrum3_000724 8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid sym-bis(m-aminobenzoyl-m-amino-p-methylbenzoyl-1-napthylamino-4,6,8-trisulfonate) carbamide BDBM50336799 Carbanilide, 3,3'-bis((5-((4,6,8-trisulfo-1-naphthyl)carbamoyl)-o-tolyl)carbamoyl)- D0H2UB EINECS 205-658-4 HY-B0879 1,3,5-Naphthalenetrisulfonic acid, 8,8'-[ureylenebis[m-phenylenecarbonylimino(4-methyl-m-phenylene)carbonylimino]]di- (8CI) L000585 1-(3-Benzamido-4-methylbenzamido)naphthalene-4,8-trisulfonic acid sym-3''-urea sodium salt Naganin [ Show all ]
Inchi Key	FIAFUQMPZJWCLV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
PubChem CID	5361
ChEMBL	CHEMBL265502
IUPHAR	1728
BindingDB	50336799
DrugBank	DB04786
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
IC50	2511.89 nM	PMID12815166	IUPHAR

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