UCSF

ZINC13779018

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.04 -4.9 -43.55 3 8 -1 139 188.119 3
Hi High (pH 8-9.5) -4.04 -5.21 -87.71 2 8 -2 137 187.111 3
Mid Mid (pH 6-8) -4.04 -7.81 -15.85 4 8 0 132 189.127 3

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.36e+01 g/l DrugBank-experimental
Purity >99% Fluorochem
Target Metabotropic glutamate receptor 1(Q13255) Herbal Ingredients Targets

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FOLH1-1-E Glutamate Carboxypeptidase II (cluster #1 Of 2), Eukaryotic Eukaryotes 9500 0.54 Binding ≤ 10μM
GRIA1-1-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 80 0.76 Binding ≤ 10μM
GRIA2-4-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 80 0.76 Binding ≤ 10μM
GRIA3-4-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #4 Of 4), Eukaryotic Eukaryotes 80 0.76 Binding ≤ 10μM
GRIA4-4-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #4 Of 5), Eukaryotic Eukaryotes 80 0.76 Binding ≤ 10μM
GRIK1-3-E Glutamate Receptor Ionotropic Kainate 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 171 0.73 Binding ≤ 10μM
GRIK2-3-E Glutamate Receptor Ionotropic Kainate 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 150 0.73 Binding ≤ 10μM
GRIK3-3-E Glutamate Receptor Ionotropic Kainate 3 (cluster #3 Of 3), Eukaryotic Eukaryotes 1670 0.62 Binding ≤ 10μM
GRIK4-2-E Glutamate Receptor Ionotropic Kainate 4 (cluster #2 Of 2), Eukaryotic Eukaryotes 150 0.73 Binding ≤ 10μM
GRIK5-1-E Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.73 Binding ≤ 10μM
GRM1-2-E Metabotropic Glutamate Receptor 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 200 0.72 Binding ≤ 10μM
GRM3-1-E Metabotropic Glutamate Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.82 Binding ≤ 10μM
GRM5-2-E Metabotropic Glutamate Receptor 5 (cluster #2 Of 5), Eukaryotic Eukaryotes 150 0.73 Binding ≤ 10μM
GRM7-1-E Metabotropic Glutamate Receptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.82 Binding ≤ 10μM
GRM8-2-E Metabotropic Glutamate Receptor 8 (cluster #2 Of 2), Eukaryotic Eukaryotes 25 0.82 Binding ≤ 10μM
Q80T35-1-E Metabotropic Glutamate Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.82 Binding ≤ 10μM
Q80T43-1-E Metabotropic Glutamate Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.82 Binding ≤ 10μM
Q80T47-1-E Metabotropic Glutamate Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.82 Binding ≤ 10μM
XCT-1-E Cystine/glutamate Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.57 Binding ≤ 10μM
GRM1-3-E Metabotropic Glutamate Receptor 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 1100 0.64 Functional ≤ 10μM
GRM5-4-E Metabotropic Glutamate Receptor 5 (cluster #4 Of 5), Eukaryotic Eukaryotes 55 0.78 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 7300 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIK1_RAT P22756 Glutamate Receptor Ionotropic Kainate 1, Rat 150 0.73 Binding ≤ 1μM
GRIK2_RAT P42260 Glutamate Receptor Ionotropic Kainate 2, Rat 131.825674 0.74 Binding ≤ 1μM
GRIK3_RAT P42264 Glutamate Receptor Ionotropic Kainate 3, Rat 150 0.73 Binding ≤ 1μM
GRIK4_RAT Q01812 Glutamate Receptor Ionotropic Kainate 4, Rat 150 0.73 Binding ≤ 1μM
GRIK5_RAT Q63273 Glutamate Receptor Ionotropic Kainate 5, Rat 150 0.73 Binding ≤ 1μM
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 80 0.76 Binding ≤ 1μM
GRIA2_MOUSE P23819 Glutamate Receptor Ionotropic, AMPA 2, Mouse 80 0.76 Binding ≤ 1μM
GRIA3_MOUSE Q9Z2W9 Glutamate Receptor Ionotropic, AMPA 3, Mouse 80 0.76 Binding ≤ 1μM
GRIA4_MOUSE Q9Z2W8 Glutamate Receptor Ionotropic, AMPA 4, Mouse 80 0.76 Binding ≤ 1μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 200 0.72 Binding ≤ 1μM
GRM1_HUMAN Q13255 Metabotropic Glutamate Receptor 1, Human 10 0.86 Binding ≤ 1μM
GRM1_MOUSE P97772 Metabotropic Glutamate Receptor 1, Mouse 25 0.82 Binding ≤ 1μM
Q80T43_MOUSE Q80T43 Metabotropic Glutamate Receptor 2, Mouse 25 0.82 Binding ≤ 1μM
GRM3_MOUSE Q9QYS2 Metabotropic Glutamate Receptor 3, Mouse 25 0.82 Binding ≤ 1μM
Q80T47_MOUSE Q80T47 Metabotropic Glutamate Receptor 5, Mouse 25 0.82 Binding ≤ 1μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 150 0.73 Binding ≤ 1μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 200 0.72 Binding ≤ 1μM
Q80T35_MOUSE Q80T35 Metabotropic Glutamate Receptor 6, Mouse 25 0.82 Binding ≤ 1μM
GRM7_MOUSE Q68ED2 Metabotropic Glutamate Receptor 7, Mouse 25 0.82 Binding ≤ 1μM
GRM8_MOUSE P47743 Metabotropic Glutamate Receptor 8, Mouse 25 0.82 Binding ≤ 1μM
XCT_HUMAN Q9UPY5 Cystine/glutamate Transporter, Human 5000 0.57 Binding ≤ 10μM
FOLH1_HUMAN Q04609 Glutamate Carboxypeptidase II, Human 9500 0.54 Binding ≤ 10μM
GRIK1_RAT P22756 Glutamate Receptor Ionotropic Kainate 1, Rat 150 0.73 Binding ≤ 10μM
GRIK2_RAT P42260 Glutamate Receptor Ionotropic Kainate 2, Rat 131.825674 0.74 Binding ≤ 10μM
GRIK3_RAT P42264 Glutamate Receptor Ionotropic Kainate 3, Rat 1380.38426 0.63 Binding ≤ 10μM
GRIK4_RAT Q01812 Glutamate Receptor Ionotropic Kainate 4, Rat 150 0.73 Binding ≤ 10μM
GRIK5_RAT Q63273 Glutamate Receptor Ionotropic Kainate 5, Rat 150 0.73 Binding ≤ 10μM
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 1300 0.63 Binding ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 1300 0.63 Binding ≤ 10μM
GRIA2_MOUSE P23819 Glutamate Receptor Ionotropic, AMPA 2, Mouse 80 0.76 Binding ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 1300 0.63 Binding ≤ 10μM
GRIA3_MOUSE Q9Z2W9 Glutamate Receptor Ionotropic, AMPA 3, Mouse 80 0.76 Binding ≤ 10μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 1300 0.63 Binding ≤ 10μM
GRIA4_MOUSE Q9Z2W8 Glutamate Receptor Ionotropic, AMPA 4, Mouse 80 0.76 Binding ≤ 10μM
GRM1_MOUSE P97772 Metabotropic Glutamate Receptor 1, Mouse 25 0.82 Binding ≤ 10μM
GRM1_HUMAN Q13255 Metabotropic Glutamate Receptor 1, Human 10 0.86 Binding ≤ 10μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 200 0.72 Binding ≤ 10μM
Q80T43_MOUSE Q80T43 Metabotropic Glutamate Receptor 2, Mouse 25 0.82 Binding ≤ 10μM
GRM3_MOUSE Q9QYS2 Metabotropic Glutamate Receptor 3, Mouse 25 0.82 Binding ≤ 10μM
Q80T47_MOUSE Q80T47 Metabotropic Glutamate Receptor 5, Mouse 25 0.82 Binding ≤ 10μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 150 0.73 Binding ≤ 10μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 200 0.72 Binding ≤ 10μM
Q80T35_MOUSE Q80T35 Metabotropic Glutamate Receptor 6, Mouse 25 0.82 Binding ≤ 10μM
GRM7_MOUSE Q68ED2 Metabotropic Glutamate Receptor 7, Mouse 25 0.82 Binding ≤ 10μM
GRM8_MOUSE P47743 Metabotropic Glutamate Receptor 8, Mouse 25 0.82 Binding ≤ 10μM
GRM1_HUMAN Q13255 Metabotropic Glutamate Receptor 1, Human 1100 0.64 Functional ≤ 10μM
GRM1_RAT P23385 Metabotropic Glutamate Receptor 1, Rat 900 0.65 Functional ≤ 10μM
GRM5_HUMAN P41594 Metabotropic Glutamate Receptor 5, Human 55 0.78 Functional ≤ 10μM
GRM5_RAT P31424 Metabotropic Glutamate Receptor 5, Rat 900 0.65 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 100 0.75 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of AMPA receptors
Activation of Ca-permeable Kainate Receptor
Activation of Na-permeable Kainate Receptors
Amino acid transport across the plasma membrane
Basigin interactions
Class C/3 (Metabotropic glutamate/pheromone receptors)
G alpha (i) signalling events
G alpha (q) signalling events
Trafficking of GluR2-containing AMPA receptors
Unblocking of NMDA receptor, glutamate binding and activation

Analogs ( Draw Identity 99% 90% 80% 70% )