UCSF

ZINC19796130

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 10th, 2008 16 Yes

Popular Name: 5,7-Dichlorokynurenic acid 5,7-Dichlorokynurenic acid

Find On: PubMed — Wikipedia — Google

CAS Number: 131123-76-7

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) 2.79 5.87 -38.83 1 4 -1 73 257.052 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.56e-01 g/l DrugBank-experimental
Purity >99% Fluorochem
Therapy Potent excitatory amino acid receptor antagonist; active at the strychnine-insensitive glycine binding site of the NMDA SMDC MicroSource

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLRA1-1-E Glycine Receptor Subunit Alpha-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.62 Binding ≤ 10μM
GLRA2-1-E Glycine Receptor Subunit Alpha-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.62 Binding ≤ 10μM
GLRA3-1-E Glycine Receptor Alpha-3 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.62 Binding ≤ 10μM
GLRB-1-E Glycine Receptor Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.62 Binding ≤ 10μM
GRIA1-2-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 500 0.55 Binding ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 500 0.55 Binding ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 500 0.55 Binding ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic Eukaryotes 500 0.55 Binding ≤ 10μM
NMD3A-5-E Glutamate [NMDA] Receptor Subunit 3A (cluster #5 Of 6), Eukaryotic Eukaryotes 68 0.63 Binding ≤ 10μM
NMD3B-5-E Glutamate [NMDA] Receptor Subunit 3B (cluster #5 Of 6), Eukaryotic Eukaryotes 68 0.63 Binding ≤ 10μM
NMDE1-3-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 68 0.63 Binding ≤ 10μM
NMDE2-3-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 68 0.63 Binding ≤ 10μM
NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 68 0.63 Binding ≤ 10μM
NMDE4-5-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #5 Of 6), Eukaryotic Eukaryotes 68 0.63 Binding ≤ 10μM
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 68 0.63 Binding ≤ 10μM
NMD3B-1-E Glutamate [NMDA] Receptor Subunit 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.48 Functional ≤ 10μM
NMDE2-2-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3500 0.48 Functional ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.48 Functional ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 2), Eukaryotic Eukaryotes 3500 0.48 Functional ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 90 0.62 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 4700 0.47 Functional ≤ 10μM
Z50597-10-O Rattus Norvegicus (cluster #10 Of 12), Other Other 5000 0.46 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 68 0.63 Binding ≤ 1μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 140 0.60 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 143 0.60 Binding ≤ 1μM
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 500 0.55 Binding ≤ 1μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 500 0.55 Binding ≤ 1μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 500 0.55 Binding ≤ 1μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 500 0.55 Binding ≤ 1μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 68 0.63 Binding ≤ 1μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 68 0.63 Binding ≤ 1μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 68 0.63 Binding ≤ 1μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 68 0.63 Binding ≤ 1μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 68 0.63 Binding ≤ 1μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 68 0.63 Binding ≤ 1μM
GLRA1_RAT P07727 Glycine Receptor Alpha-1 Chain, Rat 90 0.62 Binding ≤ 1μM
GLRA2_RAT P22771 Glycine Receptor Alpha-2 Chain, Rat 90 0.62 Binding ≤ 1μM
GLRA3_RAT P24524 Glycine Receptor Alpha-3 Chain, Rat 90 0.62 Binding ≤ 1μM
GLRB_RAT P20781 Glycine Receptor Beta Chain, Rat 90 0.62 Binding ≤ 1μM
NMDZ1_HUMAN Q05586 Glutamate (NMDA) Receptor Subunit Zeta 1, Human 68 0.63 Binding ≤ 10μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 140 0.60 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 143 0.60 Binding ≤ 10μM
GRIA1_MOUSE P23818 Glutamate Receptor Ionotropic, AMPA 1, Mouse 500 0.55 Binding ≤ 10μM
GRIA2_RAT P19491 Glutamate Receptor Ionotropic, AMPA 2, Rat 500 0.55 Binding ≤ 10μM
GRIA3_RAT P19492 Glutamate Receptor Ionotropic, AMPA 3, Rat 500 0.55 Binding ≤ 10μM
GRIA4_RAT P19493 Glutamate Receptor Ionotropic, AMPA 4, Rat 500 0.55 Binding ≤ 10μM
NMD3A_HUMAN Q8TCU5 Glutamate [NMDA] Receptor Subunit 3A, Human 68 0.63 Binding ≤ 10μM
NMD3B_HUMAN O60391 Glutamate [NMDA] Receptor Subunit 3B, Human 68 0.63 Binding ≤ 10μM
NMDE1_HUMAN Q12879 Glutamate [NMDA] Receptor Subunit Epsilon 1, Human 68 0.63 Binding ≤ 10μM
NMDE2_HUMAN Q13224 Glutamate [NMDA] Receptor Subunit Epsilon 2, Human 68 0.63 Binding ≤ 10μM
NMDE3_HUMAN Q14957 Glutamate [NMDA] Receptor Subunit Epsilon 3, Human 68 0.63 Binding ≤ 10μM
NMDE4_HUMAN O15399 Glutamate [NMDA] Receptor Subunit Epsilon 4, Human 68 0.63 Binding ≤ 10μM
GLRA1_RAT P07727 Glycine Receptor Alpha-1 Chain, Rat 90 0.62 Binding ≤ 10μM
GLRA2_RAT P22771 Glycine Receptor Alpha-2 Chain, Rat 90 0.62 Binding ≤ 10μM
GLRA3_RAT P24524 Glycine Receptor Alpha-3 Chain, Rat 90 0.62 Binding ≤ 10μM
GLRB_RAT P20781 Glycine Receptor Beta Chain, Rat 90 0.62 Binding ≤ 10μM
NMD3B_RAT Q8VHN2 Glutamate [NMDA] Receptor Subunit 3B, Rat 3500 0.48 Functional ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 3500 0.48 Functional ≤ 10μM
NMDE3_RAT Q00961 Glutamate [NMDA] Receptor Subunit Epsilon 3, Rat 3500 0.48 Functional ≤ 10μM
NMDE4_RAT Q62645 Glutamate [NMDA] Receptor Subunit Epsilon 4, Rat 3500 0.48 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 4700 0.47 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 2500 0.49 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
Ligand-gated ion channel transport
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% )