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

NameCHEMBL3745863
Molecular formulaC27H37ClN10Na4O16P4S4
IUPAC nametetrasodium;[[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-[[[[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphoryl]oxy-oxidophosphoryl]-chloromethyl]phosphinate
Molecular weight1137.19
Hydrogen bond acceptor28
Hydrogen bond donor6
XlogPNone
SynonymsN/A
Inchi KeyAUFDVOPFMXHZID-GTPVDDEVSA-J
Inchi IDInChI=1S/C27H41ClN10O16P4S4.4Na/c1-3-5-61-26-33-19(29)13-21(35-26)37(9-31-13)23-17(41)15(39)11(51-23)7-49-57(47,59)53-55(43,44)25(28)56(45,46)54-58(48,60)50-8-12-16(40)18(42)24(52-12)38-10-32-14-20(30)34-27(36-22(14)38)62-6-4-2;;;;/h9-12,15-18,23-25,39-42H,3-8H2,1-2H3,(H,43,44)(H,45,46)(H,47,59)(H,48,60)(H2,29,33,35)(H2,30,34,36);;;;/q;4*+1/p-4/t11-,12-,15-,16-,17-,18-,23-,24-,25?,57?,58?;;;;/m1..../s1
PubChem CID127040665
ChEMBLCHEMBL3745863
IUPHARN/A
BindingDBN/A
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.
Partition coefficient log P of this ligand is not available.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
521883P2Y purinoceptor 1P47900P2RY1Homo sapiens (Human)373
521884P2Y purinoceptor 12Q9H244P2RY12Homo sapiens (Human)342

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