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

You can:

Ligand

NameNF-058
Molecular formulaC37H24N4Na6O21S6
IUPAC namehexasodium;N-(4,8-disulfo-6-sulfonatonaphthalen-1-yl)-4-methyl-3-[[N-[2-methyl-5-[C-oxido-N-(8-sulfo-4,6-disulfonatonaphthalen-1-yl)carbonimidoyl]phenyl]-C-oxidocarbonimidoyl]amino]benzenecarboximidate
Molecular weight1190.91
Hydrogen bond acceptor24
Hydrogen bond donor4
XlogPNone
Synonyms104869-32-1
Inchi KeyPKIBZPJHFBDBAY-UHFFFAOYSA-H
Inchi IDInChI=1S/C37H30N4O21S6.6Na/c1-17-3-5-19(35(42)38-25-7-9-29(65(51,52)53)23-13-21(63(45,46)47)15-31(33(23)25)67(57,58)59)11-27(17)40-37(44)41-28-12-20(6-4-18(28)2)36(43)39-26-8-10-30(66(54,55)56)24-14-22(64(48,49)50)16-32(34(24)26)68(60,61)62;;;;;;/h3-16H,1-2H3,(H,38,42)(H,39,43)(H2,40,41,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;;;/q;6*+1/p-6
PubChem CID136880425
ChEMBLCHEMBL411554
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
Partition coefficient log P of this ligand is not available.

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
452034P2Y purinoceptor 1P47900P2RY1Homo sapiens (Human)373
261908P2Y purinoceptor 11Q96G91P2RY11Homo sapiens (Human)374
261909P2Y purinoceptor 2P41231P2RY2Homo sapiens (Human)377

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