UCSF

ZINC18187630

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2008 14 Yes

Popular Name: 6,7-Dichloroquinoxaline-2,3(1H,4H)-dione 6,7-Dichloroquinoxaline-2,3(1H,4…

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CAS Numbers: 25983-13-5 , [25983-13-5]

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) 0.99 2.46 -9.86 2 4 0 66 231.038 0 ↓
Hi High (pH 8-9.5) 1.86 1.7 -36.44 1 4 1 61 230.03 0 ↓
Hi High (pH 8-9.5) 1.90 0.31 -40.97 1 4 -1 69 230.03 0 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Therapy High affinity antagonist specific for the strychnine-insensitive glycine binding site of the NMDA glutamate receptor SMDC MicroSource
therap NMDA receptor antagonist (gly) MicroSource Spectrum

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 1640 0.58 Binding ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 1640 0.58 Binding ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 1640 0.58 Binding ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic Eukaryotes 1640 0.58 Binding ≤ 10μM
GRID1-1-E Glutamate Receptor Delta-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.69 Binding ≤ 10μM
NMD3A-5-E Glutamate [NMDA] Receptor Subunit 3A (cluster #5 Of 6), Eukaryotic Eukaryotes 130 0.69 Binding ≤ 10μM
NMD3B-5-E Glutamate [NMDA] Receptor Subunit 3B (cluster #5 Of 6), Eukaryotic Eukaryotes 130 0.69 Binding ≤ 10μM
NMDE1-3-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 130 0.69 Binding ≤ 10μM
NMDE2-3-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 130 0.69 Binding ≤ 10μM
NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 130 0.69 Binding ≤ 10μM
NMDE4-5-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #5 Of 6), Eukaryotic Eukaryotes 130 0.69 Binding ≤ 10μM
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 130 0.69 Binding ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 3100 0.55 Binding ≤ 10μM
Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 3981 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 130 0.69 Binding ≤ 1μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 130 0.69 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 130 0.69 Binding ≤ 1μM
GRID1_HUMAN Q9ULK0 Glutamate Receptor Delta-1 Subunit, Human 130 0.69 Binding ≤ 1μM
NMD3A_RAT Q9R1M7 Glutamate [NMDA] Receptor Subunit 3A, Rat 130 0.69 Binding ≤ 1μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 130 0.69 Binding ≤ 1μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 130 0.69 Binding ≤ 1μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 130 0.69 Binding ≤ 1μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 130 0.69 Binding ≤ 1μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 130 0.69 Binding ≤ 1μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 130 0.69 Binding ≤ 1μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 130 0.69 Binding ≤ 1μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 130 0.69 Binding ≤ 1μM
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 130 0.69 Binding ≤ 10μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 130 0.69 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 130 0.69 Binding ≤ 10μM
GRID1_HUMAN Q9ULK0 Glutamate Receptor Delta-1 Subunit, Human 130 0.69 Binding ≤ 10μM
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 1640 0.58 Binding ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 1640 0.58 Binding ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 1640 0.58 Binding ≤ 10μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 1640 0.58 Binding ≤ 10μM
NMD3A_RAT Q9R1M7 Glutamate [NMDA] Receptor Subunit 3A, Rat 130 0.69 Binding ≤ 10μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 130 0.69 Binding ≤ 10μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 130 0.69 Binding ≤ 10μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 130 0.69 Binding ≤ 10μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 130 0.69 Binding ≤ 10μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 130 0.69 Binding ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 130 0.69 Binding ≤ 10μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 130 0.69 Binding ≤ 10μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 130 0.69 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3162.27766 0.55 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of AMPA receptors
CREB phosphorylation through the activation of CaMKII
EPHB-mediated forward signaling
Ras activation uopn Ca2+ infux through NMDA receptor
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.