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

NameGTPL9471
Molecular formulaC41H47BF2N6O19P2S
IUPAC name[(2R,3R,4S,5S,6S)-6-[5-[[2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetyl]amino]pentylcarbamoyl]-3,4,5-trihydroxyoxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Molecular weight1070.66
Hydrogen bond acceptor23
Hydrogen bond donor10
XlogPNone
SynonymsMRS4183
compound 11 [PMID: 26303895]
Inchi KeyDXQJLXWZLNCEJX-VBCGWZPHSA-N
Inchi IDInChI=1S/C41H47BF2N6O19P2S/c43-42(44)49-23(19-24-9-13-27(50(24)42)29-5-4-18-72-29)8-12-26(49)22-6-10-25(11-7-22)64-21-31(52)45-15-2-1-3-16-46-38(58)37-34(55)33(54)36(57)40(67-37)68-71(62,63)69-70(60,61)65-20-28-32(53)35(56)39(66-28)48-17-14-30(51)47-41(48)59/h4-14,17-19,28,32-37,39-40,53-57H,1-3,15-16,20-21H2,(H,45,52)(H,46,58)(H,60,61)(H,62,63)(H,47,51,59)/t28?,32?,33-,34-,35?,36+,37-,39?,40+/m0/s1
PubChem CID124221652
ChEMBLN/A
IUPHAR9471
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
553627P2Y purinoceptor 14Q15391P2RY14Homo sapiens (Human)338

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