UCSF

ZINC36338509

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 39 No

Popular Name: 2-[7-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxa 2-[7-[3-[[(4-nitrophenyl)carbamo…

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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) 1.77 10.34 -54.57 3 13 -1 187 545.41 8 ↓
Hi High (pH 8-9.5) 2.67 8.2 -108.76 2 13 -2 190 544.402 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 5 0.30 Binding ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.30 Binding ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.30 Binding ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic Eukaryotes 5 0.30 Binding ≤ 10μM
GRIK1-2-E Glutamate Receptor Ionotropic Kainate 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 70 0.26 Binding ≤ 10μM
GRIK2-1-E Glutamate Receptor Ionotropic Kainate 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 70 0.26 Binding ≤ 10μM
GRIK3-1-E Glutamate Receptor Ionotropic Kainate 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 70 0.26 Binding ≤ 10μM
GRIK4-1-E Glutamate Receptor Ionotropic Kainate 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.26 Binding ≤ 10μM
GRIK5-1-E Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRIK1_HUMAN P39086 Glutamate Receptor Ionotropic Kainate 1, Human 100 0.25 Binding ≤ 1μM
GRIK2_HUMAN Q13002 Glutamate Receptor Ionotropic Kainate 2, Human 610 0.22 Binding ≤ 1μM
GRIK3_HUMAN Q13003 Glutamate Receptor Ionotropic Kainate 3, Human 46 0.26 Binding ≤ 1μM
GRIK4_HUMAN Q16099 Glutamate Receptor Ionotropic Kainate 4, Human 70 0.26 Binding ≤ 1μM
GRIK5_HUMAN Q16478 Glutamate Receptor Ionotropic Kainate 5, Human 70 0.26 Binding ≤ 1μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 5 0.30 Binding ≤ 1μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 5 0.30 Binding ≤ 1μM
GRIA3_HUMAN P42263 Glutamate Receptor Ionotropic, AMPA 3, Human 5 0.30 Binding ≤ 1μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 5 0.30 Binding ≤ 1μM
GRIK1_HUMAN P39086 Glutamate Receptor Ionotropic Kainate 1, Human 100 0.25 Binding ≤ 10μM
GRIK2_HUMAN Q13002 Glutamate Receptor Ionotropic Kainate 2, Human 610 0.22 Binding ≤ 10μM
GRIK3_HUMAN Q13003 Glutamate Receptor Ionotropic Kainate 3, Human 46 0.26 Binding ≤ 10μM
GRIK4_HUMAN Q16099 Glutamate Receptor Ionotropic Kainate 4, Human 70 0.26 Binding ≤ 10μM
GRIK5_HUMAN Q16478 Glutamate Receptor Ionotropic Kainate 5, Human 70 0.26 Binding ≤ 10μM
GRIA1_HUMAN P42261 Glutamate Receptor Ionotropic, AMPA 1, Human 5 0.30 Binding ≤ 10μM
GRIA2_HUMAN P42262 Glutamate Receptor Ionotropic, AMPA 2, Human 5 0.30 Binding ≤ 10μM
GRIA3_HUMAN P42263 Glutamate Receptor Ionotropic, AMPA 3, Human 5 0.30 Binding ≤ 10μM
GRIA4_HUMAN P48058 Glutamate Receptor Ionotropic, AMPA 4, Human 5 0.30 Binding ≤ 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

Rings

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

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