ADPβS   Click here for help

GtoPdb Ligand ID: 1755

Synonyms: adenosine 5'-O-(2-thiodiphosphate) | ADPbetaS
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 6
Rotatable bonds 6
Topological polar surface area 267.24
Molecular weight 443.01
XLogP -2.35
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(COP(=O)(OP(=S)(O)O)O)OC(C1O)n1cnc2c1ncnc2N
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=S)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI InChI=1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27)/t4-,6-,7-,10-/m1/s1
InChI Key HCIKUKNAJRJFOW-KQYNXXCUSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
P2Y1 receptor Hs Agonist Agonist 7.3 pEC50 - 3
pEC50 7.3 (EC50 4.99x10-8 M) [3]
P2Y11 receptor Hs Agonist Full agonist 3.8 – 4.5 pEC50 - 1
pEC50 3.8 – 4.5 [1]
P2Y12 receptor Hs Agonist Full agonist 8.6 pIC50 - 3
pIC50 8.6 [3]
P2Y13 receptor Hs Agonist Full agonist 5.7 pIC50 - 2
pIC50 5.7 [2]