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Popular Name: 5-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethoxy]-2-methyl-quinoline 5-[2-[4-[(4-methoxyphenyl)methyl…

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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 50 0.35 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 501 0.30 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.38 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 398 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 5.01187234 0.40 Binding ≤ 1μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 501.187234 0.30 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 12.5892541 0.38 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 398.107171 0.31 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 5.01187234 0.40 Binding ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 501.187234 0.30 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 12.5892541 0.38 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 398.107171 0.31 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) 3.68 9.55 -45.37 1 5 1 39 392.523 7 ↓
Mid Mid (pH 6-8) 3.68 9.56 -47.36 1 5 1 39 392.523 7 ↓
Mid Mid (pH 6-8) 3.68 7.3 -9.74 0 5 0 38 391.515 7 ↓

Parameters Provided:

ring.id = 519572
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 = 519572 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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