UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-fluoro-6-[3-[4-(7-fluoro-1-naphthyl)piperazin-1-yl]propoxy]isoindolin-1-one 7-fluoro-6-[3-[4-(7-fluoro-1-nap…

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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 0 0.00 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 447 0.28 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 10 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 10.3 0.35 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.205 0.42 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 0.904 0.40 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 447 0.28 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 10.3 0.35 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.205 0.42 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 0.904 0.40 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1770 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) 3.06 11.26 -58.56 2 5 1 46 438.498 6 ↓
Mid Mid (pH 6-8) 3.06 9.05 -21 1 5 0 45 437.49 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-6-[3-[4-(1-naphthyl)piperazin-1-yl]propoxy]isoindolin-1-one 5-chloro-6-[3-[4-(1-naphthyl)pip…

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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 1 0.41 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 34 0.34 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 68 0.32 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 52 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 51.6 0.33 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.814 0.41 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 34.4 0.34 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 67.7 0.32 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 51.6 0.33 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.814 0.41 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 34.4 0.34 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 67.7 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) 4.41 11.85 -48 2 5 1 46 436.963 6 ↓
Mid Mid (pH 6-8) 4.41 9.64 -12.27 1 5 0 45 435.955 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-6-[3-[4-(8-fluoro-1-naphthyl)piperazin-1-yl]propoxy]isoindolin-1-one 5-chloro-6-[3-[4-(8-fluoro-1-nap…

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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 1 0.39 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.35 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 20 0.34 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 25 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 24.5 0.33 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.859 0.40 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 8.84 0.35 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 20.2 0.34 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 24.5 0.33 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.859 0.40 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 8.84 0.35 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 20.2 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) 4.52 11.68 -42.57 2 5 1 46 454.953 6 ↓
Mid Mid (pH 6-8) 4.52 9.45 -13.19 1 5 0 45 453.945 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-6-[3-[4-(6-fluoro-1-naphthyl)piperazin-1-yl]propoxy]isoindolin-1-one 5-fluoro-6-[3-[4-(6-fluoro-1-nap…

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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 1 0.39 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 39 0.32 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.35 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 2 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1.86 0.38 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.88 0.40 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 38.5 0.32 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 22.2 0.33 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1.86 0.38 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.88 0.40 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 38.5 0.32 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 22.2 0.33 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) 3.06 11.28 -51.75 2 5 1 46 438.498 6 ↓
Mid Mid (pH 6-8) 3.06 9.06 -12.86 1 5 0 45 437.49 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-6-[3-[4-(1-naphthyl)piperazin-1-yl]propoxy]isoindolin-1-one 7-chloro-6-[3-[4-(1-naphthyl)pip…

Find On: PubMed — Wikipedia — Google

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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 1 0.41 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 104 0.32 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 11 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 10.6 0.36 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.786 0.41 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 2.06 0.39 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 104 0.32 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 10.6 0.36 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.786 0.41 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 2.06 0.39 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 104 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) 4.41 11.83 -57.08 2 5 1 46 436.963 6 ↓
Mid Mid (pH 6-8) 4.41 9.62 -17.55 1 5 0 45 435.955 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[3-[4-(6-fluoro-1-naphthyl)piperazin-1-yl]propoxy]isoindolin-1-one 6-[3-[4-(6-fluoro-1-naphthyl)pip…

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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 2 0.39 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.38 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 439 0.29 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 45 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 44.5 0.33 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 439 0.29 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 1.54 0.40 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 3.54 0.38 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 44.5 0.33 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 439 0.29 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 1.54 0.40 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 3.54 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) 2.97 11.18 -57.9 2 5 1 46 420.508 6 ↓
Mid Mid (pH 6-8) 2.97 8.97 -14.87 1 5 0 45 419.5 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[3-[4-(8-fluoro-1-naphthyl)piperazin-1-yl]propoxy]-5-methyl-isoindolin-1-one 6-[3-[4-(8-fluoro-1-naphthyl)pip…

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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 1 0.39 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 66 0.31 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 174 0.30 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 17 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 16.6 0.34 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 1.44 0.39 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 65.7 0.31 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 174 0.30 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 16.6 0.34 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 1.44 0.39 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 65.7 0.31 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 174 0.30 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.29 11.84 -43.04 2 5 1 46 434.535 6 ↓
Mid Mid (pH 6-8) 4.29 9.61 -14.1 1 5 0 45 433.527 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[3-[4-(7-fluoro-1-naphthyl)piperazin-1-yl]propoxy]isoindolin-1-one 6-[3-[4-(7-fluoro-1-naphthyl)pip…

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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 0 0.00 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3610 0.25 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 28 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 27.8 0.34 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.1 0.45 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 3.37 0.38 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 27.8 0.34 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 3610 0.25 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.1 0.45 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 3.37 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) 2.97 11.18 -53.03 2 5 1 46 420.508 6 ↓
Mid Mid (pH 6-8) 2.97 8.97 -15.63 1 5 0 45 419.5 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-fluoro-6-[3-[4-(1-naphthyl)piperazin-1-yl]propoxy]isoindolin-1-one 7-fluoro-6-[3-[4-(1-naphthyl)pip…

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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 0 0.00 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 85 0.32 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 14 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 13.8 0.35 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.128 0.45 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 2.21 0.39 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 84.7 0.32 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 13.8 0.35 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.128 0.45 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 2.21 0.39 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 84.7 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) 3.89 11.36 -60.3 2 5 1 46 420.508 6 ↓
Mid Mid (pH 6-8) 3.89 9.15 -20.8 1 5 0 45 419.5 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-6-[3-[4-(1-naphthyl)piperazin-1-yl]propoxy]isoindolin-1-one 5-methyl-6-[3-[4-(1-naphthyl)pip…

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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 1 0.41 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 56 0.33 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1040 0.27 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 22 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 21.8 0.35 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.67 0.41 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 55.9 0.33 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 21.8 0.35 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.67 0.41 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 55.9 0.33 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1040 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) 4.18 12.04 -48.38 2 5 1 46 416.545 6 ↓
Mid Mid (pH 6-8) 4.18 9.84 -13.07 1 5 0 45 415.537 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-methyl-6-[3-[4-(1-naphthyl)piperazin-1-yl]propoxy]isoindolin-1-one 7-methyl-6-[3-[4-(1-naphthyl)pip…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 1 0.41 Binding ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.36 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 194 0.30 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 6.81 0.37 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.615 0.42 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 9.43 0.36 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 194 0.30 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 6.81 0.37 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.615 0.42 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 9.43 0.36 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 194 0.30 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.18 11.84 -54.69 2 5 1 46 416.545 6 ↓
Mid Mid (pH 6-8) 4.18 9.62 -14.03 1 5 0 45 415.537 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-6-[3-[4-(1-naphthyl)piperazin-1-yl]propoxy]isoindolin-1-one 5-fluoro-6-[3-[4-(1-naphthyl)pip…

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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 1 0.41 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 32 0.34 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 55 0.33 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 9 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 8.92 0.36 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.671 0.41 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 32.1 0.34 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 54.6 0.33 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 8.92 0.36 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.671 0.41 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 32.1 0.34 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 54.6 0.33 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) 3.89 11.38 -48.54 2 5 1 46 420.508 6 ↓
Mid Mid (pH 6-8) 3.89 9.16 -13.03 1 5 0 45 419.5 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-fluoro-6-[3-[4-(6-fluoro-1-naphthyl)piperazin-1-yl]propoxy]isoindolin-1-one 7-fluoro-6-[3-[4-(6-fluoro-1-nap…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3 0.37 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.36 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 37 0.33 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 9 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 8.59 0.35 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 3.04 0.37 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 5.41 0.36 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 24.7 0.33 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 8.59 0.35 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 3.04 0.37 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 5.41 0.36 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 24.7 0.33 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) 3.06 11.27 -63.5 2 5 1 46 438.498 6 ↓
Mid Mid (pH 6-8) 3.06 9.04 -20.41 1 5 0 45 437.49 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[3-[4-(8-fluoro-1-naphthyl)piperazin-1-yl]propoxy]-7-methyl-isoindolin-1-one 6-[3-[4-(8-fluoro-1-naphthyl)pip…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 2 0.38 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.34 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 437 0.28 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 14 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 13.6 0.34 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 2.13 0.38 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 16.1 0.34 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 437 0.28 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 13.6 0.34 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 2.13 0.38 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 16.1 0.34 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 437 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) 4.29 11.83 -48.09 2 5 1 46 434.535 6 ↓
Mid Mid (pH 6-8) 4.29 9.6 -14.65 1 5 0 45 433.527 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[3-[4-(1-naphthyl)piperazin-1-yl]propoxy]isoindolin-1-one 6-[3-[4-(1-naphthyl)piperazin-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 1 0.42 Binding ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 15 0.37 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 2810 0.26 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 16 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 16.3 0.36 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.1 0.47 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 14.9 0.37 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 16.3 0.36 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 2810 0.26 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.1 0.47 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 14.9 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) 3.80 11.11 -55.23 2 5 1 46 402.518 6 ↓
Mid Mid (pH 6-8) 3.80 8.9 -15.1 1 5 0 45 401.51 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[3-[4-(6,7-difluoro-1-naphthyl)piperazin-1-yl]propoxy]isoindolin-1-one 6-[3-[4-(6,7-difluoro-1-naphthyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 0 0.00 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 20 0.34 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 907 0.26 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 10 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 10.2 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 907 0.26 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.179 0.43 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 20.1 0.34 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 10.2 0.35 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 907 0.26 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.179 0.43 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 20.1 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) 2.08 11.23 -56.37 2 5 1 46 438.498 6 ↓
Mid Mid (pH 6-8) 2.08 9.02 -15.98 1 5 0 45 437.49 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-6-[3-[4-(8-fluoro-1-naphthyl)piperazin-1-yl]propoxy]isoindolin-1-one 7-chloro-6-[3-[4-(8-fluoro-1-nap…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 0 0.00 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.37 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 230 0.29 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 9 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 9.01 0.35 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.312 0.42 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 3.55 0.37 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 230 0.29 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 9.01 0.35 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.312 0.42 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 3.55 0.37 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 230 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) 4.52 11.65 -51.12 2 5 1 46 454.953 6 ↓
Mid Mid (pH 6-8) 4.52 9.43 -18.02 1 5 0 45 453.945 6 ↓

Parameters Provided:

ring.id = 366362
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 = 366362 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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