dysiherbaine   Click here for help

GtoPdb Ligand ID: 4185

PDB Ligand
Comment: Dysiherbaine is an excitatory amino acid isolated from a marine sponge (Dysidea herbacea), with high affinity for kainate ionotropic glutamate receptors [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 5
Topological polar surface area 151.34
Molecular weight 304.13
XLogP -4.68
No. Lipinski's rules broken 0
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Canonical SMILES CNC1C(O)COC2C1OC(C2)(CC(C(=O)O)N)C(=O)O
Isomeric SMILES CN[C@@H]1[C@H](O)CO[C@H]2[C@@H]1O[C@@](C2)(C[C@@H](C(=O)O)N)C(=O)O
InChI InChI=1S/C12H20N2O7/c1-14-8-6(15)4-20-7-3-12(11(18)19,21-9(7)8)2-5(13)10(16)17/h5-9,14-15H,2-4,13H2,1H3,(H,16,17)(H,18,19)/t5-,6+,7+,8+,9-,12+/m0/s1
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
GluK1 Rn Agonist Full agonist 9.1 pKi - 1
pKi 9.1 (Ki 7.4x10-10 M) [1]
GluK2 Rn Agonist Full agonist 8.9 pKi - 1
pKi 8.9 (Ki 1.2x10-9 M) [1]
GluK3 Hs Agonist Full agonist - - -
GluK4 Hs Agonist Full agonist - - -
GluK5 Hs Agonist Full agonist - - -