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

NameCHEMBL385555
Molecular formulaC47H28N4Na6O21S6
IUPAC namehexasodium;8-[[4-phenyl-3-[[2-phenyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonate
Molecular weight1315.05
Hydrogen bond acceptor21
Hydrogen bond donor4
XlogPNone
SynonymsN/A
Inchi KeyGPYMLTPRVWWLIJ-UHFFFAOYSA-H
Inchi IDInChI=1S/C47H34N4O21S6.6Na/c52-45(48-35-15-17-39(75(61,62)63)33-21-29(73(55,56)57)23-41(43(33)35)77(67,68)69)27-11-13-31(25-7-3-1-4-8-25)37(19-27)50-47(54)51-38-20-28(12-14-32(38)26-9-5-2-6-10-26)46(53)49-36-16-18-40(76(64,65)66)34-22-30(74(58,59)60)24-42(44(34)36)78(70,71)72;;;;;;/h1-24H,(H,48,52)(H,49,53)(H2,50,51,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72);;;;;;/q;6*+1/p-6
PubChem CID13660946
ChEMBLCHEMBL385555
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
102375P2Y purinoceptor 1P47900P2RY1Homo sapiens (Human)373
102376P2Y purinoceptor 11Q96G91P2RY11Homo sapiens (Human)374
445734P2Y purinoceptor 2P41231P2RY2Homo sapiens (Human)377

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