UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-(2-chloro-4-fluoro-phenoxy)phenyl]-N-methyl-methanamine 1-[2-(2-chloro-4-fluoro-phenoxy)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.51 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 6510 0.40 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.97 7.93 -35.86 2 2 1 26 266.723 4 ↓
Hi High (pH 8-9.5) 3.97 6.38 -4.46 1 2 0 21 265.715 4 ↓

Analogs

34663736
34663736
34664079
34664079
34664082
34664082
34664083
34664083
34664084
34664084

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Popular Name: 1-[2-(2,4-dichlorophenoxy)phenyl]-N-methyl-methanamine 1-[2-(2,4-dichlorophenoxy)phenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 42 0.57 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 506 0.49 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 56 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) 4.49 8.37 -35.36 2 2 1 26 283.178 4 ↓
Hi High (pH 8-9.5) 4.49 6.83 -4.24 1 2 0 21 282.17 4 ↓

Analogs

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Popular Name: 1-[4-(2-ethylphenoxy)-6-methyl-3-pyridyl]-N-methyl-methanamine 1-[4-(2-ethylphenoxy)-6-methyl-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 366 0.47 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 2280 0.42 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 440 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) 3.25 7.58 -38.56 2 3 1 39 257.357 5 ↓
Hi High (pH 8-9.5) 3.25 6.07 -4.31 1 3 0 34 256.349 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(2-methoxyphenoxy)-6-methyl-3-pyridyl]-N-methyl-methanamine 1-[4-(2-methoxyphenoxy)-6-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 921 0.44 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 4800 0.39 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 265 0.48 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) 2.19 5.97 -37.4 2 4 1 48 259.329 5 ↓
Hi High (pH 8-9.5) 2.19 4.47 -6.56 1 4 0 43 258.321 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[6-methyl-4-(2-methylphenoxy)-3-pyridyl]methanamine N-methyl-1-[6-methyl-4-(2-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 951 0.47 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 1520 0.45 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 136 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) 2.78 6.76 -38.4 2 3 1 39 243.33 4 ↓
Hi High (pH 8-9.5) 2.78 5.26 -4.51 1 3 0 34 242.322 4 ↓

Analogs

33895030
33895030
33895031
33895031

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Popular Name: NISOXETINE HYDROCHLORIDE NISOXETINE HYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.56 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 30 0.53 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 277 0.46 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 794 0.43 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2000 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) 3.25 8.02 -42.17 2 3 1 35 272.368 7 ↓

Analogs

33895030
33895030
33895031
33895031

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Popular Name: NISOXETINE HYDROCHLORIDE NISOXETINE HYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.56 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 30 0.53 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 277 0.46 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 794 0.43 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2000 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) 3.25 8.02 -42.66 2 3 1 35 272.368 7 ↓

Analogs

1999403
1999403
11587411
11587411
11587412
11587412

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Popular Name: 2-((2-Ethoxyphenoxy)methyl)morpholinehydrochloride 2-((2-Ethoxyphenoxy)methyl)morph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 170 0.56 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 155 0.56 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 155 0.56 Binding ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 220 0.55 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) 1.25 4.44 -46.92 2 4 1 44 238.307 5 ↓

Analogs

11587411
11587411
11587412
11587412
34669538
34669538
34669540
34669540
833
833

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Popular Name: 2-((2-Ethoxyphenoxy)methyl)morpholinehydrochloride 2-((2-Ethoxyphenoxy)methyl)morph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 170 0.56 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 155 0.56 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 155 0.56 Binding ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 220 0.55 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) 1.25 4.44 -46.9 2 4 1 44 238.307 5 ↓

Analogs

22060628
22060628
32112083
32112083
32112085
32112085
32112087
32112087
32112089
32112089

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Popular Name: DULOXETINE DULOXETINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.52 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.51 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 61 0.48 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 870 0.40 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.54 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 9 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) 4.69 -0.36 -43.1 2 2 1 25 298.431 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(2-isopropylphenoxy)-6-methyl-3-pyridyl]-N-methyl-methanamine 1-[4-(2-isopropylphenoxy)-6-meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.50 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 2130 0.40 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1980 0.40 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.37 8.07 -38.5 2 3 1 39 271.384 5 ↓
Hi High (pH 8-9.5) 3.37 6.56 -4.22 1 3 0 34 270.376 5 ↓

Analogs

34664239
34664239
34664776
34664776
34825508
34825508
34825528
34825528
34833308
34833308

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(4-chloro-2-methyl-phenoxy)phenyl]-N-methyl-methanamine 1-[2-(4-chloro-2-methyl-phenoxy)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 22 0.60 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 421 0.50 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 18 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) 4.26 8.44 -37.82 2 2 1 26 262.76 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[6-methyl-4-(2-methylsulfanylphenoxy)-3-pyridyl]methanamine N-methyl-1-[6-methyl-4-(2-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 232 0.49 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 1750 0.42 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 133 0.51 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) 2.77 7.14 -36.83 2 3 1 39 275.397 5 ↓
Hi High (pH 8-9.5) 2.77 5.64 -5.85 1 3 0 34 274.389 5 ↓
Mid Mid (pH 6-8) 2.77 7.53 -100.05 3 3 2 40 276.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(2-ethoxyphenoxy)-6-methyl-3-pyridyl]-N-methyl-methanamine 1-[4-(2-ethoxyphenoxy)-6-methyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 461 0.44 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 2390 0.39 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 218 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) 2.57 6.93 -37.18 2 4 1 48 273.356 6 ↓
Hi High (pH 8-9.5) 2.57 5.42 -6.39 1 4 0 43 272.348 6 ↓

Analogs

1530638
1530638

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Popular Name: Fluoxetine hydrochloride Fluoxetine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
5HT1F-2-E Serotonin 1f (5-HT1f) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 130 0.44 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 7300 0.33 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 5820 0.33 Binding ≤ 10μM
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 176 0.43 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 563 0.40 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 11 0.51 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 8300 0.32 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.52 Functional ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 605 0.40 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.35 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.34 Functional ≤ 10μM
Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 7000 0.33 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 33 0.48 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 8 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) 4.53 9.16 -43.81 2 2 1 26 310.339 7 ↓

Analogs

1530637
1530637

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Popular Name: Fluoxetine hydrochloride Fluoxetine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
5HT1F-2-E Serotonin 1f (5-HT1f) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 130 0.44 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 7300 0.33 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 5820 0.33 Binding ≤ 10μM
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 176 0.43 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 563 0.40 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 11 0.51 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 31 0.48 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 8300 0.32 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.52 Functional ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 605 0.40 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.35 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.34 Functional ≤ 10μM
Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 7000 0.33 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 21 0.49 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 8 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) 4.53 9.16 -44.31 2 2 1 26 310.339 7 ↓

Analogs

403053
403053

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Popular Name: 3,4-Methylenedioxymethamphetamine 3,4-Methylenedioxymethamphetamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 405 0.64 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 1442 0.58 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1060 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) 2.12 4.41 -41.72 2 3 1 35 194.254 3 ↓

Analogs

859
859

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Popular Name: 3,4-Methylenedioxymethamphetamine 3,4-Methylenedioxymethamphetamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 405 0.64 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 1442 0.58 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1060 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) 2.12 4.41 -39.4 2 3 1 35 194.254 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(2-chlorophenoxy)-6-methyl-3-pyridyl]-N-methyl-methanamine 1-[4-(2-chlorophenoxy)-6-methyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 255 0.51 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 834 0.47 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 88 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) 3.01 6.61 -37.26 2 3 1 39 263.748 4 ↓
Mid Mid (pH 6-8) 3.01 5.1 -4.79 1 3 0 34 262.74 4 ↓

Analogs

39316817
39316817
42904025
42904025
42904028
42904028
42904031
42904031
42904034
42904034

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Popular Name: Norfluoxetine Norfluoxetine

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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 2291 0.38 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 7490 0.34 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 7133 0.34 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 26 0.51 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) 3.55 0.64 -49.45 3 2 1 36 296.312 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-Naphthyloxy)methyl]pyrrolidine hydrochloride 3-[(2-Naphthyloxy)methyl]pyrroli…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.48 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 0.49 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 25 0.63 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) 3.47 7.29 -40.82 2 2 1 26 228.315 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-Naphthyloxy)methyl]pyrrolidine hydrochloride 3-[(2-Naphthyloxy)methyl]pyrroli…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.48 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 0.49 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 25 0.63 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) 3.47 7.26 -40.87 2 2 1 26 228.315 3 ↓

Analogs

1645453
1645453
42904025
42904025
42904028
42904028
42904031
42904031
42904034
42904034

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Popular Name: Norfluoxetine Norfluoxetine

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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 2291 0.38 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 6186 0.35 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 6488 0.35 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 50 0.49 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) 3.55 0.63 -48.97 3 2 1 36 296.312 6 ↓

Analogs

6639692
6639692
15128
15128

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl]methanamine N-methyl-N-[[2-(4-methylsulfanyl…

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    None

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 640 0.46 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 5400 0.39 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 22 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) 4.09 1.82 -34.18 1 1 1 4 290.477 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC010054 DNC010054

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 128 0.51 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 554 0.46 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 4730 0.39 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1880 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) 3.04 7.83 -40.31 2 3 1 29 255.341 3 ↓
Hi High (pH 8-9.5) 3.04 6.52 -4.83 1 3 0 24 254.333 3 ↓

Analogs

43461304
43461304
43461305
43461305
43461308
43461308
43461315
43461315
43461318
43461318

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Popular Name: 1-(2-(benzyloxy)phenyl)piperazine 1-(2-(benzyloxy)phenyl)piperazine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 28 0.53 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 83 0.50 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 5210 0.37 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 2930 0.39 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) 2.94 6.97 -42.5 2 3 1 29 269.368 4 ↓

Analogs

6091848
6091848
36489899
36489899

Draw Identity 99% 90% 80% 70%

Popular Name: Dopamine hydrochloride Dopamine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 61 0.92 Binding ≤ 10μM
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 61 0.92 Binding ≤ 10μM
ADA2B-4-E Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 61 0.92 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 61 0.92 Binding ≤ 10μM
ADCY2-2-E Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.67 Binding ≤ 10μM
ADCY3-2-E Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.67 Binding ≤ 10μM
ADCY4-2-E Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.67 Binding ≤ 10μM
ADCY5-2-E Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.67 Binding ≤ 10μM
ADCY6-2-E Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.67 Binding ≤ 10μM
ADCY8-1-E Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.67 Binding ≤ 10μM
ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.64 Binding ≤ 10μM
D4A3N4-1-E Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.69 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9 1.02 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5340 0.67 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5340 0.67 Binding ≤ 10μM
MTR1A-2-E Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic Eukaryotes 7100 0.66 Binding ≤ 10μM
MTR1B-2-E Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic Eukaryotes 9100 0.64 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3045 0.70 Binding ≤ 10μM
OPRK-2-E Kappa Opioid Receptor (cluster #2 Of 6), Eukaryotic Eukaryotes 3045 0.70 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3045 0.70 Binding ≤ 10μM
Q8CFM9-1-E Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.69 Binding ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 6400 0.66 Binding ≤ 10μM
SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 3045 0.70 Binding ≤ 10μM
ARP19-1-E Cyclic AMP Phosphoprotein (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.69 Functional ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.95 Functional ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 1.06 Functional ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 1.11 Functional ≤ 10μM
DRD2-3-E Dopamine D2 Receptor (cluster #3 Of 24), Eukaryotic Eukaryotes 843 0.77 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 29 0.96 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 10000 0.64 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 1700 0.73 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 76 0.91 Functional ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 10000 0.64 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 5268 0.67 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) -0.05 -1.62 -50.24 5 3 1 68 154.189 2 ↓

Analogs

32108748
32108748
39298020
39298020
39298021
39298021

Draw Identity 99% 90% 80% 70%

Popular Name: ATOMOXETINE HYDROCHLORIDE ATOMOXETINE HYDROCHLORIDE

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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 2100 0.42 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4383 0.39 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4186 0.40 Binding ≤ 10μM
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 3100 0.41 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 77 0.52 Binding ≤ 10μM
CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.42 ADME/T ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1585 0.43 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 4 0.62 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) 4.03 8.89 -40.02 2 2 1 26 256.369 6 ↓

Analogs

403033
403033

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Popular Name: 3,4-Methylenedioxyamphetamine 3,4-Methylenedioxyamphetamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3425 0.59 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3425 0.59 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3425 0.59 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 266 0.71 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 266 0.71 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 890 0.65 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 996 0.65 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 890 0.65 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) 1.21 2.68 -44.08 3 3 1 46 180.227 2 ↓

Analogs

741
741

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-Methylenedioxyamphetamine 3,4-Methylenedioxyamphetamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3420 0.59 Binding ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3425 0.59 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3420 0.59 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3425 0.59 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3420 0.59 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3425 0.59 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 266 0.71 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 266 0.71 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 890 0.65 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 996 0.65 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 890 0.65 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) 1.21 2.68 -46.59 3 3 1 46 180.227 2 ↓

Analogs

1536780
1536780
22060628
22060628
32112083
32112083
32112085
32112085
32112087
32112087

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Popular Name: Duloxetine hydrochloride Duloxetine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.54 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.51 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 870 0.40 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.40 ADME/T ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 5 0.55 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) 4.69 9.87 -43.04 2 2 1 26 298.431 6 ↓

Analogs

5161692
5161692

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-5-(2-aminoethyl)benzene-1,4-diol dihydrobromide 2-amino-5-(2-aminoethyl)benzene-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 9 0.94 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) 0.03 -4.35 -45.46 7 4 1 94 169.204 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: oxidopamine hydrochloride oxidopamine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
G3P-2-E Glyceraldehyde-3-phosphate Dehydrogenase Liver (cluster #2 Of 2), Eukaryotic Eukaryotes 8000 0.59 Binding ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 51 0.85 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 12 0.92 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) -0.13 -4.44 -48.96 6 4 1 88 170.188 2 ↓

Analogs

42806008
42806008
6017976
6017976

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Popular Name: O-methyldauricine O-methyldauricine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 5800 0.16 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) 6.29 17.85 -112.18 2 8 2 64 640.821 11 ↓
Hi High (pH 8-9.5) 6.29 14.08 -17.85 0 8 0 62 638.805 11 ↓
Mid Mid (pH 6-8) 6.29 15.95 -58.34 1 8 1 63 639.813 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-187107 LS-187107

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Vendors

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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 6460 0.28 Binding ≤ 10μM
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.42 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 3620 0.29 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 212 0.36 Binding ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 47 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) 5.35 3.41 -41.2 1 3 1 22 356.53 12 ↓

Analogs

2284
2284
6923
6923
3996032
3996032

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Popular Name: Reboxetine Reboxetine

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And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.48 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 60 0.44 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 503 0.38 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) 2.83 -1.24 -42.42 2 4 1 44 314.405 6 ↓

Analogs

6923
6923
3996032
3996032
2275
2275

Draw Identity 99% 90% 80% 70%

Popular Name: Reboxetine Reboxetine

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Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRX-1-E Nociceptin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.48 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 60 0.44 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 503 0.38 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 5200 0.32 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.83 -1.11 -41.16 2 4 1 44 314.405 6 ↓

Analogs

3996032
3996032
2275
2275

Draw Identity 99% 90% 80% 70%

Popular Name: Reboxetine Reboxetine

Find On: PubMed — Wikipedia — Google

Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.48 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 60 0.44 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 503 0.38 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) 2.83 7.92 -45.28 2 4 1 44 314.405 6 ↓
Hi High (pH 8-9.5) 2.83 6.82 -8.25 1 4 0 40 313.397 6 ↓

Analogs

2275
2275

Draw Identity 99% 90% 80% 70%

Popular Name: Reboxetine Mesylate Reboxetine Mesylate

Find On: PubMed — Wikipedia — Google

Vendors

And 19 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.48 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 60 0.44 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 503 0.38 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) 2.83 7.87 -46.18 2 4 1 44 314.405 6 ↓
Hi High (pH 8-9.5) 2.83 6.8 -8.72 1 4 0 40 313.397 6 ↓

Parameters Provided:

target.name = SC6A3-3-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'SC6A3-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=SC6A3-3-E&target.type=B10&filter.purchasability=purchasable

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