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Ligand

NameCHEMBL594703
Molecular formulaC22H36N4O19P2
IUPAC nametert-butyl N-[2-[[(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]ethyl]carbamate
Molecular weight722.487
Hydrogen bond acceptor19
Hydrogen bond donor10
XlogP-5.9
SynonymsBDBM50304044
[({[(2R,3R,4S,5S,6S)-6-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
Inchi KeyDUQNIUZYFQKFRA-HSIGMSJXSA-N
Inchi IDInChI=1S/C22H36N4O19P2/c1-22(2,3)43-21(35)24-6-5-23-17(33)16-13(30)12(29)15(32)19(42-16)44-47(38,39)45-46(36,37)40-8-9-11(28)14(31)18(41-9)26-7-4-10(27)25-20(26)34/h4,7,9,11-16,18-19,28-32H,5-6,8H2,1-3H3,(H,23,33)(H,24,35)(H,36,37)(H,38,39)(H,25,27,34)/t9-,11-,12+,13+,14-,15-,16+,18-,19-/m1/s1
PubChem CID46226463
ChEMBLCHEMBL594703
IUPHARN/A
BindingDB50304044
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

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
69329P2Y purinoceptor 14Q15391P2RY14Homo sapiens (Human)338

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