UCSF

ZINC14951272

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 20 No

Popular Name: YM-90K YM-90K

Find On: PubMed — Wikipedia — Google

CAS Number: 154164-30-4

Download: MOL2 SDF SMILES Flexibase

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) 0.26 2.06 -40.89 1 9 -1 132 272.2 2 ↓
Ref Reference (pH 7) 0.22 5.15 -137.07 2 9 2 126 273.208 2 ↓
Hi High (pH 8-9.5) 0.22 4.1 -49.04 1 9 1 125 272.2 2 ↓
Mid Mid (pH 6-8) 0.26 2.65 -37.75 1 9 -1 132 272.2 2 ↓
Mid Mid (pH 6-8) -0.65 4.27 -17.28 2 9 0 129 273.208 2 ↓
Mid Mid (pH 6-8) 0.22 2.99 -49.07 1 9 1 125 272.2 2 ↓
Lo Low (pH 4.5-6) -0.65 4.78 -46.45 3 9 1 131 274.216 2 ↓
Lo Low (pH 4.5-6) 0.22 5.65 -211.75 3 9 3 127 274.216 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0696288A1; EP0696288B1; EP1002796A2 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRIA1-2-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 135 0.48 Binding ≤ 10μM
GRIA2-2-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #2 Of 4), Eukaryotic Eukaryotes 135 0.48 Binding ≤ 10μM
GRIA3-2-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 135 0.48 Binding ≤ 10μM
GRIA4-2-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #2 Of 5), Eukaryotic Eukaryotes 135 0.48 Binding ≤ 10μM
GRIK1-2-E Glutamate Receptor Ionotropic Kainate 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 4800 0.37 Binding ≤ 10μM
GRIK2-1-E Glutamate Receptor Ionotropic Kainate 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.37 Binding ≤ 10μM
GRIK3-1-E Glutamate Receptor Ionotropic Kainate 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.37 Binding ≤ 10μM
GRIK4-1-E Glutamate Receptor Ionotropic Kainate 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.37 Binding ≤ 10μM
GRIK5-1-E Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.40 Binding ≤ 10μM
GRIA1-1-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 260 0.46 Functional ≤ 10μM
GRIA2-2-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #2 Of 4), Eukaryotic Eukaryotes 260 0.46 Functional ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.46 Functional ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 260 0.46 Functional ≤ 10μM
GRIK1-1-E Glutamate Receptor Ionotropic Kainate 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.46 Functional ≤ 10μM
GRIK2-1-E Glutamate Receptor Ionotropic Kainate 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.46 Functional ≤ 10μM
GRIK3-1-E Glutamate Receptor Ionotropic Kainate 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.46 Functional ≤ 10μM
GRIK4-1-E Glutamate Receptor Ionotropic Kainate 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.46 Functional ≤ 10μM
GRIK5-1-E Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.46 Functional ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 7400 0.36 Binding ≤ 10μM
Z50574-1-O Xenopus Sp. (cluster #1 Of 2), Other Other 260 0.46 Functional ≤ 10μM
Z50597-8-O Rattus Norvegicus (cluster #8 Of 12), Other Other 810 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 135 0.48 Binding ≤ 1μM
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 100 0.49 Binding ≤ 1μM
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 100 0.49 Binding ≤ 1μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 135 0.48 Binding ≤ 1μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 100 0.49 Binding ≤ 1μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 100 0.49 Binding ≤ 1μM
GRIA3_HUMAN P42263 Glutamate Receptor Ionotropic, AMPA 3, Human 135 0.48 Binding ≤ 1μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 100 0.49 Binding ≤ 1μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 135 0.48 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 10000 0.35 Binding ≤ 10μM
GRIK1_RAT P22756 Glutamate Receptor Ionotropic Kainate 1, Rat 2200 0.40 Binding ≤ 10μM
GRIK1_HUMAN P39086 Glutamate Receptor Ionotropic Kainate 1, Human 4800 0.37 Binding ≤ 10μM
GRIK2_HUMAN Q13002 Glutamate Receptor Ionotropic Kainate 2, Human 4800 0.37 Binding ≤ 10μM
GRIK2_RAT P42260 Glutamate Receptor Ionotropic Kainate 2, Rat 2200 0.40 Binding ≤ 10μM
GRIK3_HUMAN Q13003 Glutamate Receptor Ionotropic Kainate 3, Human 4800 0.37 Binding ≤ 10μM
GRIK3_RAT P42264 Glutamate Receptor Ionotropic Kainate 3, Rat 2200 0.40 Binding ≤ 10μM
GRIK4_RAT Q01812 Glutamate Receptor Ionotropic Kainate 4, Rat 2200 0.40 Binding ≤ 10μM
GRIK4_HUMAN Q16099 Glutamate Receptor Ionotropic Kainate 4, Human 4800 0.37 Binding ≤ 10μM
GRIK5_RAT Q63273 Glutamate Receptor Ionotropic Kainate 5, Rat 2200 0.40 Binding ≤ 10μM
GRIK5_HUMAN Q16478 Glutamate Receptor Ionotropic Kainate 5, Human 4800 0.37 Binding ≤ 10μM
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 100 0.49 Binding ≤ 10μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 135 0.48 Binding ≤ 10μM
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 100 0.49 Binding ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 100 0.49 Binding ≤ 10μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 135 0.48 Binding ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 100 0.49 Binding ≤ 10μM
GRIA3_HUMAN P42263 Glutamate Receptor Ionotropic, AMPA 3, Human 135 0.48 Binding ≤ 10μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 100 0.49 Binding ≤ 10μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 135 0.48 Binding ≤ 10μM
GRIK1_RAT P22756 Glutamate Receptor Ionotropic Kainate 1, Rat 260 0.46 Functional ≤ 10μM
GRIK2_RAT P42260 Glutamate Receptor Ionotropic Kainate 2, Rat 260 0.46 Functional ≤ 10μM
GRIK3_RAT P42264 Glutamate Receptor Ionotropic Kainate 3, Rat 260 0.46 Functional ≤ 10μM
GRIK4_RAT Q01812 Glutamate Receptor Ionotropic Kainate 4, Rat 260 0.46 Functional ≤ 10μM
GRIK5_RAT Q63273 Glutamate Receptor Ionotropic Kainate 5, Rat 260 0.46 Functional ≤ 10μM
GRIA1_RAT P19490 Glutamate Receptor Ionotropic, AMPA 1, Rat 260 0.46 Functional ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 260 0.46 Functional ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 260 0.46 Functional ≤ 10μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 260 0.46 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 260 0.46 Functional ≤ 10μM
Z50574 Z50574 Xenopus Sp. 260 0.46 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
Presynaptic function of Kainate receptors
Trafficking of AMPA receptors
Trafficking of GluR2-containing AMPA receptors
Unblocking of NMDA receptor, glutamate binding and activation

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

No pre-computed analogs available. Try a structural similarity search.