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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

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Ligand

NameCHEMBL3085531
Molecular formulaC13H18ClN5O8P2
IUPAC name[(1R,2R,4S,5S)-4-[2-chloro-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
Molecular weight469.712
Hydrogen bond acceptor12
Hydrogen bond donor5
XlogP-1.6
SynonymsBDBM50026893
Inchi KeyNDCFGYFBDZLTJB-LJYOZPSBSA-N
Inchi IDInChI=1S/C13H18ClN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6-,7+,8-,13+/m1/s1
PubChem CID76324375
ChEMBLCHEMBL3085531
IUPHARN/A
BindingDB50026893
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.

Known GPCRs

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Total entries: 6
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
220433P2Y purinoceptor 1P49652P2RY1Meleagris gallopavo (Wild turkey)362
220435P2Y purinoceptor 11Q96G91P2RY11Homo sapiens (Human)374
220431P2Y purinoceptor 12Q9EPX4P2ry12Rattus norvegicus (Rat)343
220436P2Y purinoceptor 2P41231P2RY2Homo sapiens (Human)377
220434P2Y purinoceptor 4P51582P2RY4Homo sapiens (Human)365
220432P2Y purinoceptor 6Q15077P2RY6Homo sapiens (Human)328

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