UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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

14551
14551

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Popular Name: Ifenprodil Ifenprodil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 100 0.41 Binding ≤ 10μM
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.48 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 100 0.41 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 21 0.45 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 73 0.42 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5 0.48 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.41 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 110 0.41 Functional ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 1 0.53 Binding ≤ 10μM
Z104297-2-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other Other 110 0.41 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 470 0.37 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.32 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 26 0.44 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) 3.58 7.84 -40 3 3 1 45 326.46 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[1-(3-phenylpropyl)-4-piperidyl]phenol 4-[1-(3-phenylpropyl)-4-piperidy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 74 0.45 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 74 0.45 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) 4.66 10.44 -43.45 2 2 1 25 296.434 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

6523814
6523814
21790846
21790846
21790849
21790849
21790853
21790853
37032179
37032179

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[1-(1-piperidinyl)cyclohexyl]-phenol 3-[1-(1-piperidinyl)cyclohexyl]-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRL1A-1-E Glutamate [NMDA] Receptor-like 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.55 Binding ≤ 10μM
NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 38 0.55 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 38 0.55 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 38 0.55 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 38 0.55 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 38 0.55 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 38 0.55 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 38 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) 4.32 0.09 -30.12 2 2 1 24 260.401 2 ↓

Analogs

17950
17950
13742659
13742659

Draw Identity 99% 90% 80% 70%

Popular Name: 1-((1S,2S)-1-Hydroxy-1-(4-hydroxyphenyl)propan-2-yl)-4-phenylpiperidin-4-ol 1-((1S,2S)-1-Hydroxy-1-(4-hydrox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 10000 0.29 Binding ≤ 10μM
NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 27 0.44 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 27 0.44 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 7 0.48 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 74 0.42 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 73 0.42 Functional ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 4250 0.31 ADME/T ≤ 10μM
Z104297-2-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other Other 30 0.44 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 5700 0.31 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 11 0.46 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 11 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) 2.43 -3.61 -37.03 4 4 1 65 328.432 4 ↓
Hi High (pH 8-9.5) 2.68 9.21 -47.6 2 5 1 55 356.49 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-PPBPmaleate 4-PPBPmaleate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE2-5-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 2200 0.36 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2200 0.36 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 165 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) 5.41 14.12 -39.75 1 1 1 4 294.462 6 ↓

Analogs

3982657
3982657

Draw Identity 99% 90% 80% 70%

Popular Name: CI-1041 CI-1041

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRINA-1-E Glutamate [NMDA] Receptor Associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMD3A-4-E Glutamate [NMDA] Receptor Subunit 3A (cluster #4 Of 6), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMD3B-4-E Glutamate [NMDA] Receptor Subunit 3B (cluster #4 Of 6), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDE4-4-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #4 Of 6), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.41 Functional ≤ 10μM
Z104297-2-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other Other 8 0.40 Binding ≤ 10μM
Z104297-1-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #1 Of 1), Other Other 8 0.40 Functional ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 7 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) 2.76 -1.59 -68.23 2 5 1 68 403.499 6 ↓

Analogs

538633
538633

Draw Identity 99% 90% 80% 70%

Popular Name: CI-1041 CI-1041

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRINA-1-E Glutamate [NMDA] Receptor Associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMD3A-4-E Glutamate [NMDA] Receptor Subunit 3A (cluster #4 Of 6), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMD3B-4-E Glutamate [NMDA] Receptor Subunit 3B (cluster #4 Of 6), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDE4-4-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #4 Of 6), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.41 Functional ≤ 10μM
Z104297-2-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other Other 8 0.40 Binding ≤ 10μM
Z104297-1-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #1 Of 1), Other Other 8 0.40 Functional ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 7 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) 2.76 -1.59 -59.29 2 5 1 67 403.499 6 ↓

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

39318634
39318634

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-benzyl-1-piperidyl)methyl]-1-(4-nitrophenyl)prop-2-en-1-one 2-[(4-benzyl-1-piperidyl)methyl]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 248 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) 4.61 14.39 -51.34 1 5 1 67 365.453 7 ↓
Mid Mid (pH 6-8) 4.61 13.55 -7.81 0 5 0 66 364.445 7 ↓

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: PEAQX PEAQX

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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 8 0.42 Binding ≤ 10μM
NMD3B-5-E Glutamate [NMDA] Receptor Subunit 3B (cluster #5 Of 6), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
NMDE1-1-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
NMDE4-5-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #5 Of 6), Eukaryotic Eukaryotes 37 0.39 Binding ≤ 10μM
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
Z104298-1-O Glutamate NMDA Receptor; GRIN1/GRIN2A (cluster #1 Of 2), Other Other 270 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) 0.93 2.81 -46.71 4 8 -1 138 453.209 5 ↓
Mid Mid (pH 6-8) 0.93 5.23 -81.93 4 8 -1 146 453.209 5 ↓
Mid Mid (pH 6-8) 0.92 3.94 -132.89 3 8 -2 141 452.201 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(S)-[[(1S)-1-(4-bromophenyl)ethyl]amino]-(2,3-dihydroxyquinoxalin-5-yl)methyl]phosphonic [(S)-[[(1S)-1-(4-bromophenyl)eth…

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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 8 0.42 Binding ≤ 10μM
NMD3B-5-E Glutamate [NMDA] Receptor Subunit 3B (cluster #5 Of 6), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
NMDE1-1-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 4), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
NMDE4-5-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #5 Of 6), Eukaryotic Eukaryotes 37 0.39 Binding ≤ 10μM
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 6), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
Z104298-1-O Glutamate NMDA Receptor; GRIN1/GRIN2A (cluster #1 Of 2), Other Other 270 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) 0.93 3.69 -44.33 4 8 -1 138 453.209 5 ↓
Lo Low (pH 4.5-6) 0.93 3.96 -38.6 5 8 0 143 454.217 5 ↓

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: L-AP5 L-AP5

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3A-2-E Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 6), Eukaryotic Eukaryotes 3700 0.63 Binding ≤ 10μM
NMD3B-2-E Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 6), Eukaryotic Eukaryotes 3700 0.63 Binding ≤ 10μM
NMDE1-4-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 290 0.76 Binding ≤ 10μM
NMDE1-4-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 3700 0.63 Binding ≤ 10μM
NMDE2-4-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 3700 0.63 Binding ≤ 10μM
NMDE3-3-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 3700 0.63 Binding ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic Eukaryotes 176 0.79 Binding ≤ 10μM
NMDZ1-4-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 3700 0.63 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 350 0.75 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 420 0.74 Binding ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 12), Other Other 6100 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) -3.75 -0.95 -61.4 4 6 -1 128 196.119 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ap-5 lithium salt Ap-5 lithium salt

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3A-2-E Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 6), Eukaryotic Eukaryotes 3700 0.63 Binding ≤ 10μM
NMD3B-2-E Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 6), Eukaryotic Eukaryotes 3700 0.63 Binding ≤ 10μM
NMDE1-4-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 280 0.76 Binding ≤ 10μM
NMDE1-4-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 3700 0.63 Binding ≤ 10μM
NMDE2-4-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 460 0.74 Binding ≤ 10μM
NMDE2-4-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 3700 0.63 Binding ≤ 10μM
NMDE3-3-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 280 0.76 Binding ≤ 10μM
NMDE3-3-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 3700 0.63 Binding ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic Eukaryotes 176 0.79 Binding ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic Eukaryotes 3710 0.63 Binding ≤ 10μM
NMDZ1-4-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 460 0.74 Binding ≤ 10μM
NMDZ1-4-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 3700 0.63 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 420 0.74 Binding ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 880 0.71 Binding ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 12), Other Other 6100 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) -3.75 -0.93 -61.42 4 6 -1 128 196.119 5 ↓

Analogs

6175401
6175401
6176175
6176175
6176176
6176176

Draw Identity 99% 90% 80% 70%

Popular Name: RO 25-6981 HYDROCHLORIDE RO 25-6981 HYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 180 0.38 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 180 0.38 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 180 0.38 Binding ≤ 10μM
GRINA-1-E Glutamate [NMDA] Receptor Associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.45 Functional ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.45 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.45 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.45 Functional ≤ 10μM
Z104297-2-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other Other 57 0.41 Binding ≤ 10μM
Z104297-1-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #1 Of 1), Other Other 57 0.41 Functional ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 159 0.38 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.30 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) 4.00 8.78 -41.66 3 3 1 45 340.487 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: azocine azocine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 1880 0.33 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 1880 0.33 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 1880 0.33 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 1880 0.33 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.48 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 8 0.47 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.47 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 82 0.41 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) 4.72 0.54 -42.47 2 2 1 24 322.472 3 ↓

Analogs

1687741
1687741
3954257
3954257

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl-(4-phenylbutyl)BLAHol dimethyl-(4-phenylbutyl)BLAHol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 5960 0.28 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 5960 0.28 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 5960 0.28 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 5960 0.28 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.45 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) 5.51 11.63 -41.97 2 2 1 25 350.526 5 ↓

Analogs

2555353
2555353
2555354
2555354
7996680
7996680

Draw Identity 99% 90% 80% 70%

Popular Name: SKF-10047 SKF-10047

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 504 0.46 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 504 0.46 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 504 0.46 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 504 0.46 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.61 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.66 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 3200 0.40 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.39 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) 3.56 6.87 -36.86 2 2 1 25 258.385 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 30 0.66 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 30 0.66 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 30 0.66 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 30 0.66 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 470 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) 2.67 -2.12 -43.7 3 2 1 36 218.32 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S*,3R*)-1-(PHENANTHREN-2-CARBONYL)PIPERAZINE-2,3-DICARBOXYLIC ACID (2S*,3R*)-1-(PHENANTHREN-2-CARBO…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 5730 0.26 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 3230 0.27 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 96 0.35 Binding ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic Eukaryotes 1300 0.29 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 96 0.35 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) -1.55 6.69 -51.34 2 7 -1 110 377.376 3 ↓
Hi High (pH 8-9.5) -1.55 8.74 -135.8 1 7 -2 113 376.368 3 ↓
Lo Low (pH 4.5-6) -1.55 7.93 -40.92 3 7 0 114 378.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: USAN) USAN)

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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 95 0.70 Binding ≤ 10μM
AA3R-6-E Adenosine Receptor A3 (cluster #6 Of 6), Eukaryotic Eukaryotes 967 0.60 Binding ≤ 10μM
GRINA-1-E Glutamate [NMDA] Receptor Associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 29 0.75 Binding ≤ 10μM
NMD3A-2-E Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 6), Eukaryotic Eukaryotes 69 0.72 Binding ≤ 10μM
NMD3B-2-E Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 6), Eukaryotic Eukaryotes 95 0.70 Binding ≤ 10μM
NMDE1-4-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 54 0.73 Binding ≤ 10μM
NMDE2-4-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 54 0.73 Binding ≤ 10μM
NMDE3-3-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 54 0.73 Binding ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic Eukaryotes 99 0.70 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 54 0.73 Binding ≤ 10μM
A2AIR5-1-E Glutamate [NMDA] Receptor Subunit 3A (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.58 Functional ≤ 10μM
NMD3B-2-E Glutamate [NMDA] Receptor Subunit 3B (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.58 Functional ≤ 10μM
NMDE1-1-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.58 Functional ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.58 Functional ≤ 10μM
NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.58 Functional ≤ 10μM
NMDE4-1-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.58 Functional ≤ 10μM
NMDZ1-1-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1600 0.58 Functional ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 87 0.71 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 22 0.77 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 12), Other Other 1100 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) -2.61 0.05 -70.08 3 6 -1 117 222.157 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-(phenanthrene-2-carbonyl)piperazine-2,3-dicarboxylic (2R,3R)-1-(phenanthrene-2-carbon…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 2150 0.28 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 9080 0.25 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 4880 0.27 Binding ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic Eukaryotes 6030 0.26 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 9080 0.25 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) -1.55 7.34 -58.43 2 7 -1 110 377.376 3 ↓
Hi High (pH 8-9.5) -1.55 9.67 -151.96 1 7 -2 113 376.368 3 ↓
Lo Low (pH 4.5-6) -1.55 8.57 -54.76 3 7 0 114 378.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-benzyl-1-piperidyl)-1-(1H-indol-3-yl)ethanone 2-(4-benzyl-1-piperidyl)-1-(1H-i…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 769 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) 4.22 1.28 -46.56 2 3 1 37 333.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3,4-Tetrahydro-2-(2-methyl-4-pyridinyl)-isoquinoline 1,2,3,4-Tetrahydro-2-(2-methyl-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3A-6-E Glutamate [NMDA] Receptor Subunit 3A (cluster #6 Of 6), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
NMD3B-6-E Glutamate [NMDA] Receptor Subunit 3B (cluster #6 Of 6), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 5700 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) 2.58 7 -31.53 1 2 1 17 225.315 1 ↓

Analogs

2559943
2559943
3616630
3616630
14551
14551

Draw Identity 99% 90% 80% 70%

Popular Name: Ifenprodil Ifenprodil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 238 0.39 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 610 0.36 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 110 0.41 Binding ≤ 10μM
HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.35 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 100 0.41 Binding ≤ 10μM
NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 13 0.46 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 13 0.46 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 13 0.46 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 94 0.41 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 13 0.46 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 13 0.46 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 13 0.46 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.41 Functional ≤ 10μM
NMDE3-2-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 263 0.38 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 110 0.41 Functional ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 220 0.39 Binding ≤ 10μM
Z104297-1-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #1 Of 1), Other Other 66 0.42 Functional ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 263 0.38 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.32 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) 3.58 7.91 -39.49 3 3 1 45 326.46 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC012611 DNC012611

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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 720 0.54 Binding ≤ 10μM
NMD3A-6-E Glutamate [NMDA] Receptor Subunit 3A (cluster #6 Of 6), Eukaryotic Eukaryotes 8 0.71 Binding ≤ 10μM
NMD3B-6-E Glutamate [NMDA] Receptor Subunit 3B (cluster #6 Of 6), Eukaryotic Eukaryotes 8 0.71 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.71 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 8 0.71 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 5800 0.46 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) 2.14 6.57 -34.7 1 2 1 17 211.288 1 ↓

Analogs

1699600
1699600
2015833
2015833

Draw Identity 99% 90% 80% 70%

Popular Name: Pentazocine Pentazocine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
NMDE2-2-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 49 0.49 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 75 0.47 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.54 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 9 0.54 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 29 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) 4.59 0.88 -38.19 2 2 1 24 286.439 2 ↓

Analogs

7996837
7996837
1227
1227

Draw Identity 99% 90% 80% 70%

Popular Name: USAN) USAN)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 107 0.49 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 107 0.49 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 107 0.49 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 107 0.49 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 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) 3.79 7.89 -38.06 2 2 1 25 272.412 2 ↓

Analogs

596
596

Draw Identity 99% 90% 80% 70%

Popular Name: (+-)-Pentazocine hydrochloride; (2R*,6R*,11R*)-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocin-8-ol hydrochloride; (2alpha,6alpha,11R*)-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(3-methylbut-2-enyl)-2,6-methano-3-benzazocin (+-)-Pentazocine hydrochloride; …

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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 225 0.44 Binding ≤ 10μM
ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 525 0.42 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 4320 0.36 Binding ≤ 10μM
NMDE2-2-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 4320 0.36 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 4320 0.36 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 4320 0.36 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 651 0.41 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.56 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.55 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 651 0.41 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 860 0.40 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 4190 0.36 Binding ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 87 0.47 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) 4.59 0.88 -37.21 2 2 1 24 286.439 2 ↓

Analogs

523
523
2555353
2555353
2555354
2555354

Draw Identity 99% 90% 80% 70%

Popular Name: (+)-SKF 10.047; (2S-(2alpha,6alpha,11R*))-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(2-propenyl)-2,6-methano-3-benzazocin-8-ol; 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(2-propenyl)-, (2S-(2alpha,6alpha,11R*))-; C17H23NO.C2H2O4; LS (+)-SKF 10.047; (2S-(2alpha,6alp…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 225 0.49 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 225 0.49 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 225 0.49 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 225 0.49 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 60 0.53 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 157 0.50 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 300 0.48 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.39 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) 3.56 6.91 -38.18 2 2 1 25 258.385 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: D-Glutamic acid D-Glutamic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MURI-2-B Glutamate Racemase (cluster #2 Of 2), Bacterial Bacteria 5800 0.73 Binding ≤ 10μM
GRIA1-3-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 1362 0.82 Binding ≤ 10μM
GRIA2-3-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 940 0.84 Binding ≤ 10μM
GRIA3-3-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 500 0.88 Binding ≤ 10μM
GRIA4-3-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #3 Of 5), Eukaryotic Eukaryotes 868 0.85 Binding ≤ 10μM
GRIK1-3-E Glutamate Receptor Ionotropic Kainate 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 701 0.86 Binding ≤ 10μM
GRIK2-2-E Glutamate Receptor Ionotropic Kainate 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 1106 0.83 Binding ≤ 10μM
GRIK3-2-E Glutamate Receptor Ionotropic Kainate 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 789 0.85 Binding ≤ 10μM
GRIK4-2-E Glutamate Receptor Ionotropic Kainate 4 (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.90 Binding ≤ 10μM
GRIK5-2-E Glutamate Receptor Ionotropic Kainate 5 (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.90 Binding ≤ 10μM
GRM1-3-E Metabotropic Glutamate Receptor 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 4900 0.74 Binding ≤ 10μM
GRM2-1-E Metabotropic Glutamate Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 290 0.92 Binding ≤ 10μM
GRM3-1-E Metabotropic Glutamate Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.80 Binding ≤ 10μM
GRM4-3-E Metabotropic Glutamate Receptor 4 (cluster #3 Of 3), Eukaryotic Eukaryotes 9800 0.70 Binding ≤ 10μM
GRM5-4-E Metabotropic Glutamate Receptor 5 (cluster #4 Of 5), Eukaryotic Eukaryotes 3100 0.77 Binding ≤ 10μM
GRM6-1-E Metabotropic Glutamate Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 4900 0.74 Binding ≤ 10μM
NMDE1-4-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 200 0.94 Binding ≤ 10μM
NMDE2-4-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 200 0.94 Binding ≤ 10μM
NMDE3-3-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 200 0.94 Binding ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 6), Eukaryotic Eukaryotes 200 0.94 Binding ≤ 10μM
GRIA1-3-E Glutamate Receptor Ionotropic, AMPA 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 214 0.93 Functional ≤ 10μM
GRIA2-3-E Glutamate Receptor Ionotropic, AMPA 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 214 0.93 Functional ≤ 10μM
GRIA3-2-E Glutamate Receptor Ionotropic, AMPA 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 214 0.93 Functional ≤ 10μM
GRIA4-2-E Glutamate Receptor Ionotropic, AMPA 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 214 0.93 Functional ≤ 10μM
GRM1-4-E Metabotropic Glutamate Receptor 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 1050 0.84 Functional ≤ 10μM
GRM8-1-E Metabotropic Glutamate Receptor 8 (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.71 Functional ≤ 10μM
Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 80 0.99 Binding ≤ 10μM
Z50597-7-O Rattus Norvegicus (cluster #7 Of 12), Other Other 2500 0.78 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) -3.25 1.72 -74 3 5 -1 108 146.122 4 ↓

Analogs

13726150
13726150

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Popular Name: DCF DCF

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 41 0.61 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 41 0.61 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 41 0.61 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 41 0.61 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4970 0.44 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) 2.92 5.7 -39.28 2 2 1 25 232.347 0 ↓

Analogs

5068115
5068115

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Popular Name: 3-(2-methoxyphenyl)-2-[2-(2-nitrophenyl)vinyl]quinazolin-4-one 3-(2-methoxyphenyl)-2-[2-(2-nitr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4000 0.25 Functional ≤ 10μM
NMDE2-2-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.24 Functional ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.25 Functional ≤ 10μM
NMDE4-2-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.25 Functional ≤ 10μM
NMDZ1-3-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 7000 0.24 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) 4.76 2.62 -20.85 0 7 0 89 399.406 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011565 DNC011565

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 11 0.62 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7300 0.40 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 7300 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) 3.87 0.56 -44.31 2 1 1 16 240.37 7 ↓

Analogs

1851251
1851251

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Popular Name: Eliprodil Eliprodil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
O19067-1-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 83 0.41 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.34 Functional ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.35 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1400 0.34 Functional ≤ 10μM
Z104297-2-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other Other 13 0.46 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 800 0.36 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 316 0.38 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) 4.57 10.84 -45.45 2 2 1 25 348.869 5 ↓

Analogs

4041
4041

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Popular Name: Eliprodil Eliprodil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
O19067-1-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.43 Binding ≤ 10μM
O19067-1-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 83 0.41 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.34 Functional ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.35 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1400 0.34 Functional ≤ 10μM
Z104297-2-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other Other 13 0.46 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 800 0.36 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 316 0.38 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) 4.57 10.91 -45.44 2 2 1 25 348.869 5 ↓

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: Co-101244 Co-101244

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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 4 0.47 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 4 0.47 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 4 0.47 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.47 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.47 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 4 0.47 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 4 0.47 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 43 0.41 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 43 0.41 Functional ≤ 10μM
Z104297-2-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other Other 5 0.46 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) 3.63 7 -38.9 3 4 1 54 342.459 6 ↓
Hi High (pH 8-9.5) 3.63 4.79 -5.94 2 4 0 53 341.451 6 ↓

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: (E)-3-(4-hydroxyphenyl)-N-phenethyl-prop-2-enamide (E)-3-(4-hydroxyphenyl)-N-phenet…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.41 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1500 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) 3.10 5.75 -11.16 2 3 0 49 267.328 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011592 DNC011592

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 96 0.52 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 96 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) 3.39 7.76 -47.72 3 2 1 37 256.369 7 ↓

Analogs

1662779
1662779

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Popular Name: CPD-8941; cinnamoyltyramine CPD-8941; cinnamoyltyramine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3A-1-E Glutamate [NMDA] Receptor Subunit 3A (cluster #1 Of 1), Eukaryotic Eukaryotes 680 0.43 Functional ≤ 10μM
NMD3B-1-E Glutamate [NMDA] Receptor Subunit 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 680 0.43 Functional ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 680 0.43 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 680 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) 3.10 -2.01 -11.81 2 3 0 49 267.328 5 ↓

Analogs

7042
7042

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Popular Name: Ro25-6981maleate Ro25-6981maleate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.45 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.45 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) 4.00 8.68 -41.26 3 3 1 45 340.487 6 ↓

Analogs

7042
7042

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Popular Name: Ro25-6981maleate Ro25-6981maleate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.45 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.45 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) 4.00 -1.39 -41.38 3 3 1 44 340.487 6 ↓

Analogs

7042
7042

Draw Identity 99% 90% 80% 70%

Popular Name: Ro25-6981maleate Ro25-6981maleate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.45 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.45 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) 4.00 -1.47 -41.22 3 3 1 44 340.487 6 ↓

Parameters Provided:

annotation.name = NMDE2_RAT
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 'NMDE2\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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