[3H]2MeSADP   Click here for help

GtoPdb Ligand ID: 1763

Synonyms: [3H]2-methylthio-ADP
PDB Ligand  Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 14
Hydrogen bond donors 6
Rotatable bonds 7
Topological polar surface area 277.52
Molecular weight 473.02
XLogP -3.47
No. Lipinski's rules broken 2
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Canonical SMILES CSc1nc(N)c2c(n1)n(cn2)C1OC(C(C1O)O)COP(=O)(OP(=O)(O)O)O
Isomeric SMILES CSc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(O)O)O
InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
P2Y1 receptor Hs Agonist Agonist 7.3 pKd - 1
pKd 7.3 (Kd 4.9x10-8 M) [1]
P2Y12 receptor Hs Agonist Full agonist 7.5 – 9.6 pIC50 - 1
pIC50 7.5 – 9.6 (IC50 3.16x10-8 – 2.5x10-10 M) [1]