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 ●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

●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

NameCHEMBL595076
Molecular formulaC19H30N4O18P2
IUPAC name[(2R,3R,4S,5S,6S)-6-(2-acetamidoethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Molecular weight664.407
Hydrogen bond acceptor18
Hydrogen bond donor10
XlogP-7.3
SynonymsBDBM50304037
{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3R,4S,5S,6S)-6-[(2-acetamidoethyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid
Inchi KeyNBAKQYQLJXECCT-XALVSQQVSA-N
Inchi IDInChI=1S/C19H30N4O18P2/c1-7(24)20-3-4-21-16(31)15-12(28)11(27)14(30)18(39-15)40-43(35,36)41-42(33,34)37-6-8-10(26)13(29)17(38-8)23-5-2-9(25)22-19(23)32/h2,5,8,10-15,17-18,26-30H,3-4,6H2,1H3,(H,20,24)(H,21,31)(H,33,34)(H,35,36)(H,22,25,32)/t8-,10-,11+,12+,13-,14-,15+,17-,18-/m1/s1
PubChem CID46226446
ChEMBLCHEMBL595076
IUPHARN/A
BindingDB50304037
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
218951P2Y purinoceptor 14Q15391P2RY14Homo sapiens (Human)338

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218