2MeSATP   

GtoPdb Ligand ID: 1711

Synonyms: 2-MeSATP | 2-methylthio-adenosine-5'-triphosphate | 2-methylthio-ATP
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 17
Hydrogen bond donors 7
Rotatable bonds 9
Topological polar surface area 333.86
Molecular weight 552.98
XLogP -4.7
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CSc1nc(N)c2c(n1)n(cn2)C1OC(C(C1O)O)COP(=O)(OP(=O)(OP(=O)(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)(OP(=O)(O)O)O)O
InChI InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
InChI Key XNOBOKJVOTYSJV-KQYNXXCUSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
P2Y1 receptor Hs Antagonist Antagonist 5.2 pKi - 3
pKi 5.2 [3]
P2Y6 receptor Hs Agonist Partial agonist 4.0 pEC50 - 1
pEC50 4.0 [1]
P2Y11 receptor Hs Agonist Full agonist 3.7 – 4.3 pEC50 - 2
pEC50 3.7 – 4.3 [2]
P2Y13 receptor Hs Agonist Full agonist 7.7 pIC50 - 4
pIC50 7.7 [4]
P2Y1 receptor Hs Agonist Partial agonist 6.4 – 7.6 pIC50 - 5-6
pIC50 6.4 – 7.6 [5-6]