UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Bromopyrido[2,3-b]pyrazine-2,3(1H,4H)-dione 7-Bromopyrido[2,3-b]pyrazine-2,3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 4100 0.58 Binding ≤ 10μM

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) 0.69 0.05 -41.17 1 5 -1 82 241.024 0 ↓
Mid Mid (pH 6-8) 1.14 0.09 -36.55 1 5 -1 82 241.024 0 ↓
Mid Mid (pH 6-8) 0.24 1.14 -11.07 2 5 0 79 242.032 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Chloro-1,4-dihydro-pyrido[2,3-b]pyrazine-2,3-dione 7-Chloro-1,4-dihydro-pyrido[2,3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 2200 0.61 Binding ≤ 10μM

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) 0.56 -2.15 -51.93 1 5 -1 82 196.573 0 ↓
Mid Mid (pH 6-8) 1.01 -2.12 -46.55 1 5 -1 82 196.573 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dichloro-1H-benzoimidazole-2-carboxylic 4,6-dichloro-1H-benzoimidazole-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 800 0.61 Binding ≤ 10μM

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) 2.37 -1.96 -45 1 4 -1 68 230.03 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Chloro-4-mercaptoquinoline-2-carboxylic acid hydrochloride 7-Chloro-4-mercaptoquinoline-2-c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3A-5-E Glutamate [NMDA] Receptor Subunit 3A (cluster #5 Of 6), Eukaryotic Eukaryotes 5000 0.49 Binding ≤ 10μM
NMD3B-5-E Glutamate [NMDA] Receptor Subunit 3B (cluster #5 Of 6), Eukaryotic Eukaryotes 5000 0.49 Binding ≤ 10μM
NMDE1-1-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 5000 0.49 Binding ≤ 10μM
NMDE2-3-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 5000 0.49 Binding ≤ 10μM
NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 5000 0.49 Binding ≤ 10μM
NMDE4-5-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #5 Of 6), Eukaryotic Eukaryotes 5000 0.49 Binding ≤ 10μM
NMDZ1-1-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #1 Of 6), Eukaryotic Eukaryotes 5000 0.49 Binding ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 400 0.60 Binding ≤ 10μM

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) 2.52 6.77 -40.47 1 3 -1 56 238.675 1 ↓
Mid Mid (pH 6-8) 3.09 5.5 -102.71 0 3 -2 53 237.667 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: YM-90K YM-90K

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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 135 0.48 Binding ≤ 10μM
GRIA2-2-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #2 Of 4), Eukaryotic Eukaryotes 135 0.48 Binding ≤ 10μM
GRIA3-2-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 135 0.48 Binding ≤ 10μM
GRIA4-2-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #2 Of 5), Eukaryotic Eukaryotes 135 0.48 Binding ≤ 10μM
GRIK1-2-E Glutamate Receptor Ionotropic Kainate 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 4800 0.37 Binding ≤ 10μM
GRIK2-1-E Glutamate Receptor Ionotropic Kainate 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.37 Binding ≤ 10μM
GRIK3-1-E Glutamate Receptor Ionotropic Kainate 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.37 Binding ≤ 10μM
GRIK4-1-E Glutamate Receptor Ionotropic Kainate 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.37 Binding ≤ 10μM
GRIK5-1-E Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.40 Binding ≤ 10μM
GRIA1-1-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 260 0.46 Functional ≤ 10μM
GRIA2-2-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #2 Of 4), Eukaryotic Eukaryotes 260 0.46 Functional ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.46 Functional ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 260 0.46 Functional ≤ 10μM
GRIK1-1-E Glutamate Receptor Ionotropic Kainate 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.46 Functional ≤ 10μM
GRIK2-1-E Glutamate Receptor Ionotropic Kainate 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.46 Functional ≤ 10μM
GRIK3-1-E Glutamate Receptor Ionotropic Kainate 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.46 Functional ≤ 10μM
GRIK4-1-E Glutamate Receptor Ionotropic Kainate 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.46 Functional ≤ 10μM
GRIK5-1-E Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.46 Functional ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 7400 0.36 Binding ≤ 10μM
Z50574-1-O Xenopus Sp. (cluster #1 Of 2), Other Other 260 0.46 Functional ≤ 10μM
Z50597-8-O Rattus Norvegicus (cluster #8 Of 12), Other Other 810 0.43 Functional ≤ 10μM

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) 0.26 2.06 -40.89 1 9 -1 132 272.2 2 ↓
Ref Reference (pH 7) 0.22 5.15 -137.07 2 9 2 126 273.208 2 ↓
Hi High (pH 8-9.5) 0.22 4.1 -49.04 1 9 1 125 272.2 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,8-dichloro-4-hydroxy-quinoline-2-carboxylic 5,8-dichloro-4-hydroxy-quinoline…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 390 0.56 Binding ≤ 10μM

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 -1.65 -44.08 1 4 -1 72 257.052 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Quinolinecarboxylic acid, 4-hydroxy-7-methyl- (9CI) 2-Quinolinecarboxylic acid, 4-hy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 1800 0.54 Binding ≤ 10μM

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) 1.11 4.55 -44.57 1 4 -1 73 202.189 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Chloroquinoxaline-2,3-diol 6-Chloroquinoxaline-2,3-diol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRID1-1-E Glutamate Receptor Delta-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.62 Binding ≤ 10μM
NMD3A-5-E Glutamate [NMDA] Receptor Subunit 3A (cluster #5 Of 6), Eukaryotic Eukaryotes 1800 0.62 Binding ≤ 10μM
NMD3B-5-E Glutamate [NMDA] Receptor Subunit 3B (cluster #5 Of 6), Eukaryotic Eukaryotes 1800 0.62 Binding ≤ 10μM
NMDE1-3-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 1800 0.62 Binding ≤ 10μM
NMDE2-3-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 1800 0.62 Binding ≤ 10μM
NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 1800 0.62 Binding ≤ 10μM
NMDE4-5-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #5 Of 6), Eukaryotic Eukaryotes 1800 0.62 Binding ≤ 10μM
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 1800 0.62 Binding ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 8400 0.55 Binding ≤ 10μM

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) 2.20 -7.16 -8.4 2 4 0 66 196.593 0 ↓

Analogs

39289832
39289832

Draw Identity 99% 90% 80% 70%

Popular Name: 7-bromo-4-oxo-1H-quinoline-2-carboxylic 7-bromo-4-oxo-1H-quinoline-2-car…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 850 0.57 Binding ≤ 10μM

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) 1.47 4.5 -40.02 1 4 -1 73 267.058 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: NBQX DISODIUM SALT NBQX DISODIUM SALT

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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 70 0.44 Binding ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 70 0.44 Binding ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 70 0.44 Binding ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic Eukaryotes 70 0.44 Binding ≤ 10μM
GRIK1-2-E Glutamate Receptor Ionotropic Kainate 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 0.31 Binding ≤ 10μM
GRIK2-1-E Glutamate Receptor Ionotropic Kainate 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 8000 0.31 Binding ≤ 10μM
GRIK3-1-E Glutamate Receptor Ionotropic Kainate 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 8000 0.31 Binding ≤ 10μM
GRIK4-1-E Glutamate Receptor Ionotropic Kainate 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.31 Binding ≤ 10μM
GRIK5-1-E Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 79 0.43 Binding ≤ 10μM
GRIA1-1-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.32 Functional ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 2500 0.34 Functional ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.41 Functional ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.41 Functional ≤ 10μM
GRIK1-1-E Glutamate Receptor Ionotropic Kainate 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.43 Functional ≤ 10μM
GRIK2-1-E Glutamate Receptor Ionotropic Kainate 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.43 Functional ≤ 10μM
GRIK3-1-E Glutamate Receptor Ionotropic Kainate 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.43 Functional ≤ 10μM
GRIK4-1-E Glutamate Receptor Ionotropic Kainate 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.43 Functional ≤ 10μM
GRIK5-1-E Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.43 Functional ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 200 0.41 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 300 0.40 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 4000 0.33 Functional ≤ 10μM

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) -0.57 1.41 -25.8 4 10 0 172 336.285 2 ↓
Mid Mid (pH 6-8) 0.33 -0.74 -49.41 3 10 -1 175 335.277 2 ↓
Mid Mid (pH 6-8) 0.33 -0.78 -57.47 3 10 -1 175 335.277 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-1H-benzimidazole-2-carboxylic acid 5-chloro-1H-benzimidazole-2-carb…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 5600 0.57 Binding ≤ 10μM

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) 1.76 4.41 -44.87 1 4 -1 69 195.585 1 ↓
Hi High (pH 8-9.5) 1.96 2.75 -16.49 2 7 0 102 430.526 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dimethylquinoxaline-2,3-diol 6,7-dimethylquinoxaline-2,3-diol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRID1-1-E Glutamate Receptor Delta-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.55 Binding ≤ 10μM
NMD3A-5-E Glutamate [NMDA] Receptor Subunit 3A (cluster #5 Of 6), Eukaryotic Eukaryotes 3300 0.55 Binding ≤ 10μM
NMD3B-5-E Glutamate [NMDA] Receptor Subunit 3B (cluster #5 Of 6), Eukaryotic Eukaryotes 3300 0.55 Binding ≤ 10μM
NMDE1-3-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 3300 0.55 Binding ≤ 10μM
NMDE2-3-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 3300 0.55 Binding ≤ 10μM
NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 3300 0.55 Binding ≤ 10μM
NMDE4-5-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #5 Of 6), Eukaryotic Eukaryotes 3300 0.55 Binding ≤ 10μM
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 3300 0.55 Binding ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 2300 0.56 Binding ≤ 10μM

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) 0.54 2.7 -10.8 2 4 0 66 190.202 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Quinolinecarboxylic acid, 4-hydroxy-5-methyl- (9CI) 2-Quinolinecarboxylic acid, 4-hy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 2100 0.53 Binding ≤ 10μM

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) 1.93 4.58 -44.8 1 4 -1 73 202.189 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-nitro-1,4-dihydroquinoxaline-2,3-dione 6-nitro-1,4-dihydroquinoxaline-2…

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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 2000 0.53 Binding ≤ 10μM
GRIA2-2-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #2 Of 4), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
GRIA3-2-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
GRIA4-2-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #2 Of 5), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 8300 0.47 Binding ≤ 10μM

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) -0.33 2.11 -16.25 2 7 0 112 207.145 1 ↓
Hi High (pH 8-9.5) 0.57 1.05 -41.16 1 7 -1 115 206.137 1 ↓

Analogs

26474911
26474911

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Chloroindole-2-carboxylic acid 6-Chloroindole-2-carboxylic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A3EZI9-1-V Hepatitis C Virus NS3 Protease/helicase (cluster #1 Of 3), Viral Viruses 400 0.69 Binding ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 10000 0.54 Binding ≤ 10μM

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) 2.63 -0.78 -43.98 1 3 -1 56 194.597 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC012459 DNC012459

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRID1-1-E Glutamate Receptor Delta-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 280 0.66 Binding ≤ 10μM
NMD3A-5-E Glutamate [NMDA] Receptor Subunit 3A (cluster #5 Of 6), Eukaryotic Eukaryotes 280 0.66 Binding ≤ 10μM
NMD3B-5-E Glutamate [NMDA] Receptor Subunit 3B (cluster #5 Of 6), Eukaryotic Eukaryotes 280 0.66 Binding ≤ 10μM
NMDE1-3-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 280 0.66 Binding ≤ 10μM
NMDE2-3-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 280 0.66 Binding ≤ 10μM
NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 280 0.66 Binding ≤ 10μM
NMDE4-5-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #5 Of 6), Eukaryotic Eukaryotes 280 0.66 Binding ≤ 10μM
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 280 0.66 Binding ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 3400 0.55 Binding ≤ 10μM

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 2.59 -8.79 2 4 0 66 231.038 0 ↓
Mid Mid (pH 6-8) 1.90 0.52 -42.98 1 4 -1 69 230.03 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-Dihydroxyquinoxaline 2,3-Dihydroxyquinoxaline

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRID1-1-E Glutamate Receptor Delta-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 9800 0.58 Binding ≤ 10μM
NMD3A-5-E Glutamate [NMDA] Receptor Subunit 3A (cluster #5 Of 6), Eukaryotic Eukaryotes 9800 0.58 Binding ≤ 10μM
NMD3B-5-E Glutamate [NMDA] Receptor Subunit 3B (cluster #5 Of 6), Eukaryotic Eukaryotes 9800 0.58 Binding ≤ 10μM
NMDE1-3-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 9800 0.58 Binding ≤ 10μM
NMDE2-3-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 9800 0.58 Binding ≤ 10μM
NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 9800 0.58 Binding ≤ 10μM
NMDE4-5-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #5 Of 6), Eukaryotic Eukaryotes 9800 0.58 Binding ≤ 10μM
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 9800 0.58 Binding ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 9800 0.58 Binding ≤ 10μM

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) -0.27 1.48 -11.66 2 4 0 66 162.148 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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

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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Nitro-1,4-dihydro-pyrido[2,3-b]pyrazine-2,3-dione 7-Nitro-1,4-dihydro-pyrido[2,3-b…

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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 3300 0.51 Binding ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 3300 0.51 Binding ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 3300 0.51 Binding ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 5), Eukaryotic Eukaryotes 3300 0.51 Binding ≤ 10μM
GRIK1-2-E Glutamate Receptor Ionotropic Kainate 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 4400 0.50 Binding ≤ 10μM
GRIK2-1-E Glutamate Receptor Ionotropic Kainate 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 4400 0.50 Binding ≤ 10μM
GRIK3-1-E Glutamate Receptor Ionotropic Kainate 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 4400 0.50 Binding ≤ 10μM
GRIK4-1-E Glutamate Receptor Ionotropic Kainate 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.50 Binding ≤ 10μM
GRIK5-1-E Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.50 Binding ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 1100 0.56 Binding ≤ 10μM

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) -0.16 -2.01 -44.42 1 8 -1 128 207.125 1 ↓
Lo Low (pH 4.5-6) -0.61 1.55 -51.76 3 8 1 126 209.141 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,7-dimethyl-1,4-dihydroquinoxaline-2,3-dione 5,7-dimethyl-1,4-dihydroquinoxal…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRID1-1-E Glutamate Receptor Delta-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.57 Binding ≤ 10μM
NMD3A-5-E Glutamate [NMDA] Receptor Subunit 3A (cluster #5 Of 6), Eukaryotic Eukaryotes 2100 0.57 Binding ≤ 10μM
NMD3B-5-E Glutamate [NMDA] Receptor Subunit 3B (cluster #5 Of 6), Eukaryotic Eukaryotes 2100 0.57 Binding ≤ 10μM
NMDE1-3-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 2100 0.57 Binding ≤ 10μM
NMDE2-3-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 2100 0.57 Binding ≤ 10μM
NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 2100 0.57 Binding ≤ 10μM
NMDE4-5-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #5 Of 6), Eukaryotic Eukaryotes 2100 0.57 Binding ≤ 10μM
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 2100 0.57 Binding ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 2100 0.57 Binding ≤ 10μM

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) 0.54 2.94 -10.71 2 4 0 66 190.202 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-Dichloro-1H-indole-2-carboxylic acid 4,6-Dichloro-1H-indole-2-carboxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 2900 0.55 Binding ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 6000 0.52 Binding ≤ 10μM

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) 3.23 -0.93 -41.92 1 3 -1 55 229.042 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Chlorokynurenic acid 7-Chlorokynurenic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-1-E Glutamate [NMDA] Receptor Subunit 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.48 Functional ≤ 10μM
NMDE2-2-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 8000 0.48 Functional ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.48 Functional ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 2), Eukaryotic Eukaryotes 8000 0.48 Functional ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 560 0.58 Binding ≤ 10μM
Z50597-10-O Rattus Norvegicus (cluster #10 Of 12), Other Other 8000 0.48 Functional ≤ 10μM

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) 1.34 5.37 -39.81 1 4 -1 73 222.607 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: L-698532 L-698532

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 170 0.50 Binding ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 172 0.50 Binding ≤ 10μM

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) 3.15 5.9 -42.14 1 3 -1 56 270.695 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: L-701 L-701

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
NMDE2-2-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.42 Functional ≤ 10μM
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 18 0.42 Functional ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 2 0.47 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 31 0.40 Functional ≤ 10μM

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) 3.80 7.91 -47.13 0 4 -1 62 362.792 3 ↓
Lo Low (pH 4.5-6) 3.52 8.9 -13.94 0 4 0 56 363.8 3 ↓
Lo Low (pH 4.5-6) 3.52 8.56 -13 0 4 0 56 363.8 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC012917 DNC012917

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 7290 0.40 Binding ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 7500 0.40 Binding ≤ 10μM

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) 2.52 5.94 -9.89 1 3 0 46 237.258 1 ↓
Mid Mid (pH 6-8) 2.50 5.99 -46.84 1 3 -1 56 236.25 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-3-(4-phenoxyphenyl)-quinoline-2,4-diol 7-chloro-3-(4-phenoxyphenyl)-qui…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 12 0.43 Binding ≤ 10μM

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) 4.91 8.82 -41.35 1 4 -1 65 362.792 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Safranine O Safranine O

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 3950 0.32 Binding ≤ 10μM

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) 0.94 -2 -20.15 4 4 1 68 315.4 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Phenosafranine Phenosafranine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 4330 0.34 Binding ≤ 10μM

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) -0.63 -3.01 -21.58 4 4 1 68 287.346 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,7-dimethyl-4-oxo-1H-quinoline-2-carboxylic 5,7-dimethyl-4-oxo-1H-quinoline-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 540 0.55 Binding ≤ 10μM

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) 2.33 0.33 -44.47 1 4 -1 72 216.216 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-nitrosoquinoline-2,4-diol 3-nitrosoquinoline-2,4-diol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRID1-1-E Glutamate Receptor Delta-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.59 Binding ≤ 10μM
NMD3A-5-E Glutamate [NMDA] Receptor Subunit 3A (cluster #5 Of 6), Eukaryotic Eukaryotes 1400 0.59 Binding ≤ 10μM
NMD3B-5-E Glutamate [NMDA] Receptor Subunit 3B (cluster #5 Of 6), Eukaryotic Eukaryotes 1400 0.59 Binding ≤ 10μM
NMDE1-3-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 1400 0.59 Binding ≤ 10μM
NMDE2-3-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 1400 0.59 Binding ≤ 10μM
NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 1400 0.59 Binding ≤ 10μM
NMDE4-5-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #5 Of 6), Eukaryotic Eukaryotes 1400 0.59 Binding ≤ 10μM
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 1400 0.59 Binding ≤ 10μM
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 1400 0.59 Binding ≤ 10μM

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) -0.51 1.01 -11.51 2 5 0 83 190.158 0 ↓
Hi High (pH 8-9.5) 0.39 0.03 -122.56 0 5 -2 88 188.142 0 ↓
Hi High (pH 8-9.5) 0.39 0.42 -128.47 0 5 -2 88 188.142 0 ↓

Analogs

34354758
34354758

Draw Identity 99% 90% 80% 70%

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

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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

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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Trifluoromethyl-1,4-dihydro-pyrido[2,3-b]pyrazine-2,3-dione 7-Trifluoromethyl-1,4-dihydro-py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 1900 0.50 Binding ≤ 10μM

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) 0.62 -1.68 -49.73 1 5 -1 82 230.125 1 ↓
Mid Mid (pH 6-8) 1.06 -1.65 -44.99 1 5 -1 82 230.125 1 ↓
Lo Low (pH 4.5-6) 0.16 1.87 -48.25 3 5 1 80 232.141 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: L-701,252 L-701,252

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-4-O Glutamate NMDA Receptor (cluster #4 Of 7), Other Other 420 0.50 Binding ≤ 10μM

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) 1.75 5.99 -44.02 1 4 -1 73 262.672 2 ↓

Parameters Provided:

target.name = Z104302-4-O
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z104302-4-O' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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