UCSF

ZINC36338525

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 35 No

Popular Name: 2-[7-[3-[(E)-benzyloxyiminomethyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acet 2-[7-[3-[(E)-benzyloxyiminomethy…

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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) 2.29 12.32 -52.78 1 9 -1 122 485.398 8 ↓
Hi High (pH 8-9.5) 3.20 10.19 -106.81 0 9 -2 125 484.39 8 ↓

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 250 0.26 Binding ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 250 0.26 Binding ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 250 0.26 Binding ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic Eukaryotes 250 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 250 0.26 Binding ≤ 1μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 250 0.26 Binding ≤ 1μM
GRIA3_HUMAN P42263 Glutamate Receptor Ionotropic, AMPA 3, Human 250 0.26 Binding ≤ 1μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 250 0.26 Binding ≤ 1μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 250 0.26 Binding ≤ 10μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 250 0.26 Binding ≤ 10μM
GRIA3_HUMAN P42263 Glutamate Receptor Ionotropic, AMPA 3, Human 250 0.26 Binding ≤ 10μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 250 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of AMPA receptors
Trafficking of AMPA receptors
Trafficking of GluR2-containing AMPA receptors
Unblocking of NMDA receptor, glutamate binding and activation

Rings

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

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