UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Chloro-3-nitro-3,4-dihydro-1h-quinolin-2-one 7-Chloro-3-nitro-3,4-dihydro-1h-…

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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 410 0.60 Binding ≤ 10μM
NMD3B-5-E Glutamate [NMDA] Receptor Subunit 3B (cluster #5 Of 6), Eukaryotic Eukaryotes 410 0.60 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 410 0.60 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 410 0.60 Binding ≤ 10μM
NMDE4-5-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #5 Of 6), Eukaryotic Eukaryotes 410 0.60 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 414 0.60 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 414 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) 1.94 5.37 -28.72 2 5 0 85 226.619 1 ↓
Hi High (pH 8-9.5) 1.94 4.83 -35.39 1 5 -1 81 225.611 1 ↓

Analogs

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Popular Name: (2alpha,6alpha,11R*)-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol; 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-alpha-dimethyl-, hydrochloride; 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-, (2-alpha (2alpha,6alpha,11R*)-1,2,3,4,5,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 449 0.56 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 113 0.61 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 54 0.64 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6750 0.45 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 197 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) 2.67 -1.94 -42.49 3 2 1 36 218.32 0 ↓

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 ↓

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

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Popular Name: DNQX DNQX

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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 360 0.50 Binding ≤ 10μM
GRIA2-2-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #2 Of 4), Eukaryotic Eukaryotes 360 0.50 Binding ≤ 10μM
GRIA3-2-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 360 0.50 Binding ≤ 10μM
GRIA4-2-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #2 Of 5), Eukaryotic Eukaryotes 360 0.50 Binding ≤ 10μM
GRIK1-2-E Glutamate Receptor Ionotropic Kainate 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 2900 0.43 Binding ≤ 10μM
GRIK2-1-E Glutamate Receptor Ionotropic Kainate 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 2900 0.43 Binding ≤ 10μM
GRIK3-1-E Glutamate Receptor Ionotropic Kainate 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2900 0.43 Binding ≤ 10μM
GRIK4-1-E Glutamate Receptor Ionotropic Kainate 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 2900 0.43 Binding ≤ 10μM
GRIK5-1-E Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 740 0.48 Binding ≤ 10μM
NMD3A-4-E Glutamate [NMDA] Receptor Subunit 3A (cluster #4 Of 6), Eukaryotic Eukaryotes 390 0.50 Binding ≤ 10μM
NMD3B-4-E Glutamate [NMDA] Receptor Subunit 3B (cluster #4 Of 6), Eukaryotic Eukaryotes 390 0.50 Binding ≤ 10μM
NMDE1-1-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 840 0.47 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 840 0.47 Binding ≤ 10μM
NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 840 0.47 Binding ≤ 10μM
NMDE4-4-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #4 Of 6), Eukaryotic Eukaryotes 390 0.50 Binding ≤ 10μM
NMDZ1-1-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #1 Of 6), Eukaryotic Eukaryotes 840 0.47 Binding ≤ 10μM
Z104302-5-O Glutamate NMDA Receptor (cluster #5 Of 7), Other Other 4500 0.42 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) 0.46 1.23 -35.53 1 10 -1 160 251.134 2 ↓
Ref Reference (pH 7) 0.42 3.67 -137.39 2 10 2 154 252.142 2 ↓
Hi High (pH 8-9.5) 0.42 2.62 -51.15 1 10 1 153 251.134 2 ↓

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

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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

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Popular Name: 1-aminocyclobutane-1,3-dicarboxylic acid 1-aminocyclobutane-1,3-dicarboxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 180 0.86 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) -2.93 1.89 -72.03 3 5 -1 108 158.133 2 ↓

Analogs

13719791
13719791

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Popular Name: GLYCINE GLYCINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 98 0.98 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) -3.91 -2.29 -61.8 3 7 -1 121 142.098 2 ↓
Hi High (pH 8-9.5) -3.91 -2.63 -100.31 2 7 -2 119 141.09 2 ↓
Lo Low (pH 4.5-6) -3.91 -2.29 -37.63 4 7 0 122 143.106 2 ↓

Analogs

3995585
3995585

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Popular Name: GLYCINE GLYCINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 98 0.98 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) -3.91 -2.29 -61.82 3 7 -1 121 142.098 2 ↓
Hi High (pH 8-9.5) -3.91 -2.6 -100.5 2 7 -2 119 141.09 2 ↓
Lo Low (pH 4.5-6) -3.91 -2.29 -37.88 4 7 0 122 143.106 2 ↓

Analogs

3809663
3809663

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-4,6-Dichloro-3-(2-phenyl-2-carboxyethenyl)indole-2-carboxylic acid (E)-4,6-Dichloro-3-(2-phenyl-2-c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 11 0.45 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 3), Other Other 11 0.45 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 282 0.37 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) 4.29 11.02 -120.79 1 5 -2 96 374.179 4 ↓

Analogs

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Popular Name: (2R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]pentanedioic (2R)-2-[[(2S)-1-(2-aminoacetyl)p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 1 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) -4.39 1.13 -133.82 4 9 -1 157 300.291 7 ↓
Hi High (pH 8-9.5) -4.39 0.75 -131.45 3 9 -2 156 299.283 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-amino-2-carboxy-ethyl)-4,5-dihydroisoxazole-3-carboxylic 5-(2-amino-2-carboxy-ethyl)-4,5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 510 0.63 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 960 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) -3.50 -3.25 -81.19 3 7 -1 129 201.158 4 ↓

Analogs

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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

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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

4845850
4845850

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dichloroanilino)-2-keto-acetate 2-(3,5-dichloroanilino)-2-keto-a…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-5-O Glutamate NMDA Receptor (cluster #5 Of 7), Other Other 6800 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) 1.65 -0.64 -41.51 1 4 -1 69 233.03 2 ↓

Analogs

34826692
34826692

Draw Identity 99% 90% 80% 70%

Popular Name: dextromethorphan dextromethorphan

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 490 0.44 Binding ≤ 10μM
NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 1680 0.40 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 490 0.44 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 1680 0.40 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 490 0.44 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 1680 0.40 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 490 0.44 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 1680 0.40 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 490 0.44 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 1680 0.40 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 490 0.44 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 1680 0.40 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 490 0.44 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 1680 0.40 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.40 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2000 0.40 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2000 0.40 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.41 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.41 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.41 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.41 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.41 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.41 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.41 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.41 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2000 0.40 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5070 0.37 Binding ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.38 ADME/T ≤ 10μM
CP2DQ-1-E Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5600 0.37 ADME/T ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 590 0.44 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 2246 0.40 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 794 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) 3.94 8.86 -39.89 1 2 1 14 272.412 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: (RS)-CPP (RS)-CPP

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2AIR5-1-E Glutamate [NMDA] Receptor Subunit 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 72 0.62 Binding ≤ 10μM
NMD3A-2-E Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 6), Eukaryotic Eukaryotes 600 0.54 Binding ≤ 10μM
NMD3B-2-E Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 6), Eukaryotic Eukaryotes 72 0.62 Binding ≤ 10μM
NMDE1-4-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 600 0.54 Binding ≤ 10μM
NMDE2-4-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 600 0.54 Binding ≤ 10μM
NMDE3-3-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 600 0.54 Binding ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic Eukaryotes 131 0.60 Binding ≤ 10μM
NMDZ1-4-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 600 0.54 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 837 0.53 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 80 0.62 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 12), Other Other 800 0.53 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) -3.22 -0.53 -63.96 3 7 -1 120 251.199 5 ↓
Hi High (pH 8-9.5) -3.22 1.55 -134.72 2 7 -2 120 250.191 5 ↓
Mid Mid (pH 6-8) -3.22 0.59 -145.65 2 7 -2 123 250.191 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-cpp (R)-cpp

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2AIR5-1-E Glutamate [NMDA] Receptor Subunit 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 72 0.62 Binding ≤ 10μM
NMD3A-2-E Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 6), Eukaryotic Eukaryotes 86 0.62 Binding ≤ 10μM
NMD3A-2-E Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 6), Eukaryotic Eukaryotes 600 0.54 Binding ≤ 10μM
NMD3B-2-E Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 6), Eukaryotic Eukaryotes 72 0.62 Binding ≤ 10μM
NMD3B-2-E Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 6), Eukaryotic Eukaryotes 86 0.62 Binding ≤ 10μM
NMDE1-4-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 86 0.62 Binding ≤ 10μM
NMDE1-4-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 600 0.54 Binding ≤ 10μM
NMDE2-4-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 86 0.62 Binding ≤ 10μM
NMDE2-4-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 600 0.54 Binding ≤ 10μM
NMDE3-3-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 86 0.62 Binding ≤ 10μM
NMDE3-3-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 600 0.54 Binding ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic Eukaryotes 131 0.60 Binding ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic Eukaryotes 3160 0.48 Binding ≤ 10μM
NMDZ1-4-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 86 0.62 Binding ≤ 10μM
NMDZ1-4-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 600 0.54 Binding ≤ 10μM
GRIA1-3-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 1600 0.51 Functional ≤ 10μM
GRIA2-3-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 1600 0.51 Functional ≤ 10μM
GRIA3-2-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.51 Functional ≤ 10μM
GRIA4-2-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 1600 0.51 Functional ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 50 0.64 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 837 0.53 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 80 0.62 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 12), Other Other 800 0.53 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) -3.22 -0.58 -64.39 3 7 -1 120 251.199 5 ↓
Hi High (pH 8-9.5) -3.22 1.56 -134.79 2 7 -2 120 250.191 5 ↓
Mid Mid (pH 6-8) -3.22 0.54 -145.88 2 7 -2 123 250.191 5 ↓

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

1532612
1532612

Draw Identity 99% 90% 80% 70%

Popular Name: Spermine Spermine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH14-2-E Carbonic Anhydrase XIV (cluster #2 Of 8), Eukaryotic Eukaryotes 860 0.61 Binding ≤ 10μM
CAH4-5-E Carbonic Anhydrase IV (cluster #5 Of 16), Eukaryotic Eukaryotes 10 0.80 Binding ≤ 10μM
CAH5A-4-E Carbonic Anhydrase VA (cluster #4 Of 10), Eukaryotic Eukaryotes 840 0.61 Binding ≤ 10μM
CAH5B-5-E Carbonic Anhydrase VB (cluster #5 Of 9), Eukaryotic Eukaryotes 830 0.61 Binding ≤ 10μM
CAH6-3-E Carbonic Anhydrase VI (cluster #3 Of 8), Eukaryotic Eukaryotes 990 0.60 Binding ≤ 10μM
CAH7-3-E Carbonic Anhydrase VII (cluster #3 Of 8), Eukaryotic Eukaryotes 710 0.61 Binding ≤ 10μM
CASP2-3-E Caspase-2 (cluster #3 Of 3), Eukaryotic Eukaryotes 8500 0.51 Binding ≤ 10μM
Z100250-2-O Calf Thymus DNA (cluster #2 Of 2), Other Other 4300 0.54 Binding ≤ 10μM
Z104302-6-O Glutamate NMDA Receptor (cluster #6 Of 7), Other Other 5200 0.53 Binding ≤ 10μM
Z80193-7-O L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other Other 390 0.64 Functional ≤ 10μM
Z80608-2-O ZR-75-1 (Breast Carcinoma Cells) (cluster #2 Of 4), Other Other 200 0.67 Functional ≤ 10μM
Z80712-6-O T47D (Breast Carcinoma Cells) (cluster #6 Of 7), Other Other 920 0.60 Functional ≤ 10μM
Z81252-6-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other Other 280 0.66 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) -2.13 0.14 -262.68 10 4 4 88 206.378 11 ↓
Hi High (pH 8-9.5) -2.13 -0.62 -97.52 8 4 2 85 204.362 11 ↓
Hi High (pH 8-9.5) -2.13 -1.59 -88.23 8 4 2 82 204.362 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-aminocyclopropane-1-carboxylic acid 1-aminocyclopropane-1-carboxylic…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 40 1.48 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) -0.59 0.82 -41.87 3 3 0 68 101.105 1 ↓
Hi High (pH 8-9.5) 8.90 15.29 -5.16 0 2 0 18 526.505 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: L-Aspartic acid L-Aspartic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 1638 0.90 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) -3.52 1 -52.73 3 5 -1 108 132.095 3 ↓
Lo Low (pH 4.5-6) -3.52 -1.01 -32.41 4 5 0 105 133.103 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Aminophosphonoheptanoic acid Aminophosphonoheptanoic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2AIR5-1-E Glutamate [NMDA] Receptor Subunit 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
NMD3B-2-E Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 6), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
NMDE1-4-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 730 0.61 Binding ≤ 10μM
NMDE2-4-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
NMDE3-3-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic Eukaryotes 730 0.61 Binding ≤ 10μM
NMDZ1-4-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 912 0.60 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 800 0.61 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) -2.74 0.62 -69.16 4 6 -1 128 224.173 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Aminophosphonoheptanoic acid Aminophosphonoheptanoic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2AIR5-1-E Glutamate [NMDA] Receptor Subunit 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
NMD3A-2-E Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 6), Eukaryotic Eukaryotes 461 0.63 Binding ≤ 10μM
NMD3B-2-E Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 6), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
NMD3B-2-E Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 6), Eukaryotic Eukaryotes 461 0.63 Binding ≤ 10μM
NMDE1-4-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 461 0.63 Binding ≤ 10μM
NMDE1-4-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 730 0.61 Binding ≤ 10μM
NMDE2-4-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
NMDE2-4-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 461 0.63 Binding ≤ 10μM
NMDE3-3-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
NMDE3-3-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 461 0.63 Binding ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic Eukaryotes 730 0.61 Binding ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic Eukaryotes 2660 0.56 Binding ≤ 10μM
NMDZ1-4-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
NMDZ1-4-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 461 0.63 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 912 0.60 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 912 0.60 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 800 0.61 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) -2.74 0.63 -68.99 4 6 -1 128 224.173 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PHENCYCLIDINE HYDROCHLORIDE PHENCYCLIDINE HYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2AIR5-2-E Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 2), Eukaryotic Eukaryotes 35 0.58 Binding ≤ 10μM
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 9100 0.39 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 9100 0.39 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 9100 0.39 Binding ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 9100 0.39 Binding ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 9100 0.39 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 525 0.49 Binding ≤ 10μM
NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 23 0.59 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 35 0.58 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 23 0.59 Binding ≤ 10μM
NMDE2-5-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 23 0.59 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 23 0.59 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 35 0.58 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 23 0.59 Binding ≤ 10μM
PCP-1-E Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic Eukaryotes 91 0.55 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 530 0.49 Binding ≤ 10μM
CP2B6-2-E Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.39 ADME/T ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 10 0.62 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 1), Other Other 270 0.51 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 270 0.51 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 200 0.52 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 200 0.52 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) 4.82 10.57 -26.82 1 1 1 4 244.402 2 ↓

Analogs

19850499
19850499

Draw Identity 99% 90% 80% 70%

Popular Name: AMPA AMPA

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRIA1-1-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 22 0.82 Binding ≤ 10μM
GRIA1-1-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 364 0.69 Binding ≤ 10μM
GRIA2-4-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 17 0.84 Binding ≤ 10μM
GRIA2-4-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 364 0.69 Binding ≤ 10μM
GRIA3-4-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #4 Of 4), Eukaryotic Eukaryotes 21 0.83 Binding ≤ 10μM
GRIA3-4-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #4 Of 4), Eukaryotic Eukaryotes 40 0.80 Binding ≤ 10μM
GRIA4-4-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #4 Of 5), Eukaryotic Eukaryotes 40 0.80 Binding ≤ 10μM
GRIA4-4-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #4 Of 5), Eukaryotic Eukaryotes 40 0.80 Binding ≤ 10μM
GRIK1-1-E Glutamate Receptor Ionotropic Kainate 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 740 0.66 Binding ≤ 10μM
GRIK1-1-E Glutamate Receptor Ionotropic Kainate 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1150 0.64 Binding ≤ 10μM
GRIK2-3-E Glutamate Receptor Ionotropic Kainate 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 12 0.85 Binding ≤ 10μM
GRIK3-3-E Glutamate Receptor Ionotropic Kainate 3 (cluster #3 Of 3), Eukaryotic Eukaryotes 12 0.85 Binding ≤ 10μM
GRIK4-1-E Glutamate Receptor Ionotropic Kainate 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.85 Binding ≤ 10μM
GRIK5-1-E Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.85 Binding ≤ 10μM
GRIK5-1-E Glutamate Receptor Ionotropic Kainate 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 2144 0.61 Binding ≤ 10μM
GRIA1-1-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3310 0.59 Functional ≤ 10μM
GRIA1-1-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3500 0.59 Functional ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 3310 0.59 Functional ≤ 10μM
GRIA2-1-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 3500 0.59 Functional ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.59 Functional ≤ 10μM
GRIA3-1-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.59 Functional ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 3500 0.59 Functional ≤ 10μM
GRIA4-1-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 3500 0.59 Functional ≤ 10μM
GRIK3-1-E Glutamate Receptor Ionotropic Kainate 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3800 0.58 Functional ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 3500 0.59 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 800 0.66 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 6700 0.56 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) -2.69 -1.72 -76.52 3 6 -1 117 185.159 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Homoquinolinic acid Homoquinolinic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-1-O Glutamate NMDA Receptor (cluster #1 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) 0.10 4.45 -128.29 0 5 -2 93 179.131 3 ↓
Lo Low (pH 4.5-6) 0.10 4.85 -89.81 1 5 -1 94 180.139 3 ↓

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

40164019
40164019
40164021
40164021

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-Di-o-tolylguanidine 1,3-Di-o-tolylguanidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 744 0.48 Binding ≤ 10μM
ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic Eukaryotes 2960 0.43 Binding ≤ 10μM
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 7660 0.40 Binding ≤ 10μM
NMD3A-6-E Glutamate [NMDA] Receptor Subunit 3A (cluster #6 Of 6), Eukaryotic Eukaryotes 7800 0.40 Binding ≤ 10μM
NMD3B-6-E Glutamate [NMDA] Receptor Subunit 3B (cluster #6 Of 6), Eukaryotic Eukaryotes 7800 0.40 Binding ≤ 10μM
NMDE1-5-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #5 Of 5), Eukaryotic Eukaryotes 7800 0.40 Binding ≤ 10μM
NMDE2-5-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 7800 0.40 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 7800 0.40 Binding ≤ 10μM
NMDE4-6-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #6 Of 6), Eukaryotic Eukaryotes 7800 0.40 Binding ≤ 10μM
NMDZ1-6-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #6 Of 6), Eukaryotic Eukaryotes 7800 0.40 Binding ≤ 10μM
OPRD-3-E Delta Opioid Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 3950 0.42 Binding ≤ 10μM
OPRK-2-E Kappa Opioid Receptor (cluster #2 Of 6), Eukaryotic Eukaryotes 3950 0.42 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3950 0.42 Binding ≤ 10μM
SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 89 0.55 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 9210 0.39 Functional ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 2000 0.44 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 70 0.56 Binding ≤ 10μM
Z104302-7-O Glutamate NMDA Receptor (cluster #7 Of 7), Other Other 9120 0.39 Binding ≤ 10μM
Z50512-3-O Cavia Porcellus (cluster #3 Of 7), Other Other 6900 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) 3.75 8.4 -25.53 4 3 1 50 240.33 4 ↓

Analogs

34438976
34438976
34438977
34438977
34438978
34438978
34586605
34586605

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Popular Name: 2,3-Piperidine dicarboxylic acid 2,3-Piperidine dicarboxylic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 10000 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) -2.11 -1.32 -95.09 2 5 -1 96 172.16 2 ↓

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: L-CCG-I L-CCG-I

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRIA1-3-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 600 0.79 Binding ≤ 10μM
GRIA2-3-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 600 0.79 Binding ≤ 10μM
GRIA3-3-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 600 0.79 Binding ≤ 10μM
GRIA4-3-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #3 Of 5), Eukaryotic Eukaryotes 600 0.79 Binding ≤ 10μM
GRIK1-3-E Glutamate Receptor Ionotropic Kainate 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 1600 0.74 Binding ≤ 10μM
GRIK2-2-E Glutamate Receptor Ionotropic Kainate 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 1600 0.74 Binding ≤ 10μM
GRIK3-2-E Glutamate Receptor Ionotropic Kainate 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 1600 0.74 Binding ≤ 10μM
GRIK4-2-E Glutamate Receptor Ionotropic Kainate 4 (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.74 Binding ≤ 10μM
GRIK5-2-E Glutamate Receptor Ionotropic Kainate 5 (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.74 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 5 1.06 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) -2.69 2.3 -80.67 3 5 -1 108 158.133 3 ↓

Analogs

27865868
27865868
34369915
34369915

Draw Identity 99% 90% 80% 70%

Popular Name: L-687414 L-687414

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE3-3-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 650 0.96 Binding ≤ 10μM
NMDZ1-4-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 2900 0.86 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 2700 0.87 Binding ≤ 10μM
Z50597-6-O Rattus Norvegicus (cluster #6 Of 12), Other Other 650 0.96 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) -1.18 -3.93 -48.29 4 4 1 68 131.155 0 ↓
Hi High (pH 8-9.5) -1.18 -3.45 -68.24 3 4 0 71 130.147 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

26011425
26011425
1482044
1482044
1854016
1854016

Draw Identity 99% 90% 80% 70%

Popular Name: MK-801 MK-801

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2AIR5-2-E Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.74 Binding ≤ 10μM
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
GRL1A-1-E Glutamate [NMDA] Receptor-like 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 1 0.74 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 31 0.62 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 7 0.67 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 31 0.62 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 7 0.67 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 31 0.62 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.67 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 31 0.62 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 31 0.62 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 7 0.67 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 31 0.62 Binding ≤ 10μM
PCP-1-E Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.68 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1700 0.48 Binding ≤ 10μM
NMDE1-1-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 29 0.62 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.66 Functional ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 7 0.67 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 1), Other Other 5800 0.43 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 58 0.60 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.44 Functional ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 6 0.68 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 54 0.60 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) 3.48 6.6 -4.25 1 1 0 12 221.303 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Homidium bromide Homidium bromide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TERT-1-E Telomerase Reverse Transcriptase (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.32 Binding ≤ 10μM
MDTK-1-B Multidrug Resistance Protein MdtK (cluster #1 Of 1), Bacterial Bacteria 9800 0.29 Binding ≤ 10μM
Z104302-7-O Glutamate NMDA Receptor (cluster #7 Of 7), Other Other 7340 0.30 Binding ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 2), Other Other 810 0.36 Binding ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 600 0.36 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 4500 0.31 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 400 0.37 Functional ≤ 10μM
Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 100 0.41 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) 0.30 8.49 -20.4 4 3 1 56 314.412 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ibotenic acid ibotenic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 10000 0.64 Binding ≤ 10μM
Z50597-8-O Rattus Norvegicus (cluster #8 Of 12), Other Other 9600 0.64 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) -3.16 -2.03 -38.98 3 6 -1 112 157.105 2 ↓
Hi High (pH 8-9.5) -2.70 -3.63 -100.85 2 6 -2 115 156.097 2 ↓
Lo Low (pH 4.5-6) -2.70 -4.07 -38.9 4 6 0 114 158.113 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ibotenic acid ibotenic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRIK1-1-E Glutamate Receptor Ionotropic Kainate 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2430 0.71 Binding ≤ 10μM
GRIK2-3-E Glutamate Receptor Ionotropic Kainate 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 3230 0.70 Binding ≤ 10μM
GRIK3-3-E Glutamate Receptor Ionotropic Kainate 3 (cluster #3 Of 3), Eukaryotic Eukaryotes 1740 0.73 Binding ≤ 10μM
GRM1-2-E Metabotropic Glutamate Receptor 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 6000 0.66 Binding ≤ 10μM
GRM3-1-E Metabotropic Glutamate Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.64 Binding ≤ 10μM
GRM5-2-E Metabotropic Glutamate Receptor 5 (cluster #2 Of 5), Eukaryotic Eukaryotes 8000 0.65 Binding ≤ 10μM
GRM1-3-E Metabotropic Glutamate Receptor 1 (cluster #3 Of 5), Eukaryotic Eukaryotes 6000 0.66 Functional ≤ 10μM
GRM5-4-E Metabotropic Glutamate Receptor 5 (cluster #4 Of 5), Eukaryotic Eukaryotes 6000 0.66 Functional ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 10000 0.64 Binding ≤ 10μM
Z50597-8-O Rattus Norvegicus (cluster #8 Of 12), Other Other 9600 0.64 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) -3.16 -1.99 -41.18 3 6 -1 112 157.105 2 ↓
Hi High (pH 8-9.5) -2.70 -3.67 -101.23 2 6 -2 115 156.097 2 ↓
Lo Low (pH 4.5-6) -2.70 -4.09 -41.28 4 6 0 114 158.113 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: D-Serine D-Serine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDZ1-4-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 670 1.23 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 300 1.30 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) -3.67 -3.05 -33.75 4 4 0 88 105.093 2 ↓
Hi High (pH 8-9.5) -3.67 -3.44 -40.48 3 4 -1 86 104.085 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: L-CCG-I L-CCG-I

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EAA2-2-E Excitatory Amino Acid Transporter 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 4000 0.69 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 10000 0.64 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) -2.69 2.66 -94.93 3 5 -1 108 158.133 3 ↓

Parameters Provided:

annotation.name = Z104302
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Z104302' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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