UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

23360829
23360829

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2S)-2-methyl-3-phenyl-propyl]piperazine 1-[2-[bis(4-fluorophenyl)methoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 17 0.32 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 190 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 17 0.32 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 120 0.28 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 17 0.32 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 120 0.28 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) 6.27 16.45 -44.39 1 3 1 17 465.608 10 ↓
Hi High (pH 8-9.5) 6.27 14.04 -6.36 0 3 0 16 464.6 10 ↓
Hi High (pH 8-9.5) 6.27 16.02 -41.91 1 3 1 17 465.608 10 ↓

Analogs

23360826
23360826

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-2-methyl-3-phenyl-propyl]piperazine 1-[2-[bis(4-fluorophenyl)methoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 17 0.32 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 190 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 17 0.32 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 120 0.28 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 17 0.32 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 120 0.28 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) 6.27 16.3 -44.35 1 3 1 17 465.608 10 ↓
Hi High (pH 8-9.5) 6.27 13.9 -6.46 0 3 0 16 464.6 10 ↓
Hi High (pH 8-9.5) 6.27 15.94 -41.77 1 3 1 17 465.608 10 ↓

Analogs

23360834
23360834

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenyl-propan-2-amine (2S)-1-[4-[2-[bis(4-fluorophenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 39 0.31 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 88 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 39 0.31 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 88 0.29 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 39 0.31 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 88 0.29 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.39 13.56 -112.62 4 4 2 45 467.604 10 ↓
Hi High (pH 8-9.5) 4.39 11.16 -47.1 3 4 1 43 466.596 10 ↓
Hi High (pH 8-9.5) 4.39 10.66 -6.67 2 4 0 42 465.588 10 ↓

Analogs

23360832
23360832

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenyl-propan-2-amine (2R)-1-[4-[2-[bis(4-fluorophenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 20 0.32 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 22 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 20 0.32 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 22 0.32 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 20 0.32 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 22 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) 4.39 13.49 -112.88 4 4 2 45 467.604 10 ↓
Hi High (pH 8-9.5) 4.39 11.09 -47.06 3 4 1 43 466.596 10 ↓
Hi High (pH 8-9.5) 4.39 10.17 -6.99 2 4 0 42 465.588 10 ↓

Analogs

23360840
23360840

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2S)-2-methoxy-3-phenyl-propyl]piperazine 1-[2-[bis(4-fluorophenyl)methoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 29 0.30 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 220 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 29 0.30 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 220 0.27 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 29 0.30 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 220 0.27 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) 5.50 15.08 -48.44 1 4 1 26 481.607 11 ↓
Hi High (pH 8-9.5) 5.50 12.68 -7.4 0 4 0 25 480.599 11 ↓
Mid Mid (pH 6-8) 5.50 14.62 -45.71 1 4 1 26 481.607 11 ↓

Analogs

23360837
23360837

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-2-methoxy-3-phenyl-propyl]piperazine 1-[2-[bis(4-fluorophenyl)methoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 27 0.30 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 250 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 27 0.30 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 250 0.26 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 27 0.30 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 250 0.26 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) 5.50 14.3 -45.1 1 4 1 26 481.607 11 ↓
Hi High (pH 8-9.5) 5.50 11.89 -7.24 0 4 0 25 480.599 11 ↓
Mid Mid (pH 6-8) 5.50 14.27 -40.34 1 4 1 26 481.607 11 ↓

Analogs

23360845
23360845

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2S)-2-fluoro-3-phenyl-propyl]piperazine 1-[2-[bis(4-fluorophenyl)methoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 290 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 2.7 0.35 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 290 0.27 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 2.7 0.35 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 290 0.27 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) 5.81 15.79 -46.68 1 3 1 17 469.571 10 ↓
Hi High (pH 8-9.5) 5.81 13.39 -8.35 0 3 0 16 468.563 10 ↓
Mid Mid (pH 6-8) 5.81 15.6 -43.32 1 3 1 17 469.571 10 ↓

Analogs

23360843
23360843

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-2-fluoro-3-phenyl-propyl]piperazine 1-[2-[bis(4-fluorophenyl)methoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 22 0.32 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 540 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 22 0.32 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 540 0.26 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 22 0.32 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 540 0.26 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) 5.81 15.63 -46.81 1 3 1 17 469.571 10 ↓
Hi High (pH 8-9.5) 5.81 13.22 -8.67 0 3 0 16 468.563 10 ↓
Mid Mid (pH 6-8) 5.81 15.53 -43.56 1 3 1 17 469.571 10 ↓

Analogs

23360855
23360855

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-phenyl-butan-2-ol (2R)-4-[4-[2-[bis(4-fluorophenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.34 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 150 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 4 0.34 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 150 0.27 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 4 0.34 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 150 0.27 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) 5.39 12.42 -44.53 2 4 1 37 481.607 10 ↓
Hi High (pH 8-9.5) 5.39 10.04 -8.37 1 4 0 36 480.599 10 ↓

Analogs

23360852
23360852

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-phenyl-butan-2-ol (2S)-4-[4-[2-[bis(4-fluorophenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.34 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 150 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 4 0.34 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 150 0.27 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 4 0.34 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 150 0.27 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) 5.39 12.39 -44.38 2 4 1 37 481.607 10 ↓
Hi High (pH 8-9.5) 5.39 10.28 -8.26 1 4 0 36 480.599 10 ↓

Analogs

23360861
23360861

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-2-phenyl-butan-2-ol (2R)-4-[4-(2-benzhydryloxyethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.35 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 1800 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 7 0.35 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 7 0.35 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1800 0.24 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) 5.06 12.29 -40.8 2 4 1 37 445.627 10 ↓
Hi High (pH 8-9.5) 5.06 9.9 -7.09 1 4 0 36 444.619 10 ↓

Analogs

23360858
23360858

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-2-phenyl-butan-2-ol (2S)-4-[4-(2-benzhydryloxyethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.35 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 1800 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 7 0.35 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 7 0.35 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1800 0.24 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) 5.06 12.26 -40.81 2 4 1 37 445.627 10 ↓
Hi High (pH 8-9.5) 5.06 10.13 -7.04 1 4 0 36 444.619 10 ↓

Analogs

23360882
23360882

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methyl-3-phenyl-propan-2-ol (2S)-1-[4-[2-[bis(4-fluorophenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 57 0.29 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 310 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 57 0.29 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 310 0.26 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 57 0.29 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 310 0.26 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) 5.33 13.76 -45.95 2 4 1 37 481.607 10 ↓
Hi High (pH 8-9.5) 5.33 11.36 -8.96 1 4 0 36 480.599 10 ↓

Analogs

23360879
23360879

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-2-methyl-3-phenyl-propan-2-ol (2R)-1-[4-[2-[bis(4-fluorophenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 57 0.29 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 310 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 57 0.29 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 310 0.26 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 57 0.29 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 310 0.26 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) 5.33 13.66 -46.06 2 4 1 37 481.607 10 ↓
Hi High (pH 8-9.5) 5.33 11.24 -8.95 1 4 0 36 480.599 10 ↓

Analogs

23360888
23360888

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-2-methyl-3-phenyl-propan-2-ol (2S)-1-[4-(2-benzhydryloxyethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 150 0.29 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 2000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 150 0.29 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 150 0.29 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 2000 0.24 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) 5.00 13.64 -38.51 2 4 1 37 445.627 10 ↓
Hi High (pH 8-9.5) 5.00 11.23 -7.34 1 4 0 36 444.619 10 ↓

Analogs

23360885
23360885

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-2-methyl-3-phenyl-propan-2-ol (2R)-1-[4-(2-benzhydryloxyethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 150 0.29 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 2000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 150 0.29 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 150 0.29 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 2000 0.24 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) 5.00 13.22 -43.61 2 4 1 37 445.627 10 ↓
Hi High (pH 8-9.5) 5.00 10.81 -6.85 1 4 0 36 444.619 10 ↓

Parameters Provided:

ring.id = 139302
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 139302 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=139302&filter.purchasability=annotated

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