UCSF

ZINC36338520

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 37 No

Popular Name: 2-[6-nitro-2,3-dioxo-7-[3-[[2-(4-pyridyl)ethylcarbamoylamino]methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl] 2-[6-nitro-2,3-dioxo-7-[3-[[2-(4…

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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) -0.31 8.47 -54.39 3 14 -1 200 506.455 9 ↓
Mid Mid (pH 6-8) 0.60 6.32 -107.94 2 14 -2 203 505.447 9 ↓
Lo Low (pH 4.5-6) -0.31 8.93 -72.81 4 14 0 201 507.463 9 ↓

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 95 0.27 Binding ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 95 0.27 Binding ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 95 0.27 Binding ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic Eukaryotes 95 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 95 0.27 Binding ≤ 1μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 95 0.27 Binding ≤ 1μM
GRIA3_HUMAN P42263 Glutamate Receptor Ionotropic, AMPA 3, Human 95 0.27 Binding ≤ 1μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 95 0.27 Binding ≤ 1μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 95 0.27 Binding ≤ 10μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 95 0.27 Binding ≤ 10μM
GRIA3_HUMAN P42263 Glutamate Receptor Ionotropic, AMPA 3, Human 95 0.27 Binding ≤ 10μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 95 0.27 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.