AMP-PNP   Click here for help

GtoPdb Ligand ID: 2456

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 17
Hydrogen bond donors 8
Rotatable bonds 8
Topological polar surface area 311.36
Molecular weight 506.01
XLogP -5.73
No. Lipinski's rules broken 2
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Canonical SMILES OC1C(COP(=O)(OP(=O)(NP(=O)(O)O)O)O)OC(C1O)n1cnc2c1ncnc2N
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TRPM4 Hs Gating inhibitor Antagonist 4.7 pIC50 - 1
pIC50 4.7 [1]
Voltage: 100.0 mV
Additional information and targets (data relate to human unless otherwise stated)
Description Data Reference