UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[(1R)-5-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1R)-5-(3,5-difluorophenyl)-1…

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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 2000 0.27 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 108 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_RAT P31652 Serotonin Transporter, Rat 108 0.33 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 108 0.33 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 2000 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) 5.47 14.53 -39.41 1 2 1 14 412.475 6 ↓

Analogs

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Popular Name: 3-[(1S)-1-(4-fluorophenyl)-5-(3-methoxyphenyl)-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1S)-1-(4-fluorophenyl)-5-(3-…

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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 2610 0.26 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_RAT P31652 Serotonin Transporter, Rat 9.2 0.38 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 9.2 0.38 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 2610 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) 5.24 13.59 -41.78 1 3 1 23 406.521 7 ↓

Analogs

3966054
3966054

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Popular Name: 3-[(1S)-5-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1S)-5-(3,4-dichlorophenyl)-1…

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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 2510 0.26 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 143 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_RAT P31652 Serotonin Transporter, Rat 143 0.32 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 2510 0.26 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 143 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) 6.50 15.27 -41.95 1 2 1 14 445.385 6 ↓

Analogs

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Popular Name: 3-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-yl]benzonitrile 3-[(1S)-1-[3-(dimethylamino)prop…

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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 4980 0.25 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 737 0.29 Binding ≤ 10μM
SC6A4-2-E Serotonin Transporter (cluster #2 Of 4), Eukaryotic Eukaryotes 7 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 737 0.29 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 6.7 0.38 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 737 0.29 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 6.7 0.38 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 4980 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) 4.94 14.68 -43.89 1 3 1 37 401.505 6 ↓

Analogs

3966054
3966054

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Popular Name: 3-[(1R)-1-(4-fluorophenyl)-5-phenyl-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1R)-1-(4-fluorophenyl)-5-phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 1800 0.29 Binding ≤ 10μM
SC6A4-2-E Serotonin Transporter (cluster #2 Of 4), Eukaryotic Eukaryotes 40 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_RAT P31652 Serotonin Transporter, Rat 40 0.37 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1800 0.29 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 40 0.37 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) 5.21 14.39 -38.29 1 2 1 14 376.495 6 ↓

Analogs

3966054
3966054

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Popular Name: 3-[(1S)-5-(3-chlorophenyl)-1-(4-fluorophenyl)-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1S)-5-(3-chlorophenyl)-1-(4-…

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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 5710 0.25 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 1390 0.28 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 61 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_RAT P31652 Serotonin Transporter, Rat 61.2 0.35 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1390 0.28 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 61.2 0.35 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 5710 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) 5.87 14.81 -40.89 1 2 1 14 410.94 6 ↓

Analogs

3966054
3966054

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-5-(3-fluorophenyl)-1-(4-fluorophenyl)-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1S)-5-(3-fluorophenyl)-1-(4-…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 4200 0.26 Binding ≤ 10μM
SC6A4-2-E Serotonin Transporter (cluster #2 Of 4), Eukaryotic Eukaryotes 22 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A4_RAT P31652 Serotonin Transporter, Rat 21.8 0.37 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 21.8 0.37 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 4200 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) 5.35 14.34 -41.52 1 2 1 14 394.485 6 ↓

Parameters Provided:

ring.id = 188666
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 = 188666 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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