UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-1,2,3,4-tetrahydroquinoline 5-[4-[3-(1H-indol-3-yl)propyl]pi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
DRD2-23-E Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic Eukaryotes 11 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 11.3 0.40 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 1.1 0.45 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 11.3 0.40 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 1.1 0.45 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.72 11.46 -41.92 3 4 1 35 375.54 5 ↓

Analogs

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Popular Name: 5-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-1-methyl-3,4-dihydro-2H-quinoline 5-[4-[3-(1H-indol-3-yl)propyl]pi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.39 Binding ≤ 10μM
DRD2-23-E Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic Eukaryotes 90 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 90 0.34 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 7.4 0.39 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 90 0.34 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 7.4 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) 4.97 12.01 -42.83 2 4 1 27 389.567 5 ↓

Analogs

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Popular Name: (3S)-5-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-3-methyl-1,2,3,4-tetrahydroquinoline (3S)-5-[4-[3-(1H-indol-3-yl)prop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 15 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 15 0.38 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 2.7 0.41 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 15 0.38 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 2.7 0.41 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.95 12.15 -41.77 3 4 1 35 389.567 5 ↓

Analogs

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Popular Name: (3R)-5-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-3-methyl-1,2,3,4-tetrahydroquinoline (3R)-5-[4-[3-(1H-indol-3-yl)prop…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 15 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 15 0.38 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 2.7 0.41 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 15 0.38 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 2.7 0.41 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.95 12.05 -41.77 3 4 1 35 389.567 5 ↓

Parameters Provided:

ring.id = 222587
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 = 222587 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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