UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[(2R)-2-benzylpiperazin-1-yl]-1H-indole 5-[(2R)-2-benzylpiperazin-1-yl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.52 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 13 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 6.30957344 0.52 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 7.94328235 0.52 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 12.5892541 0.50 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 6.30957344 0.52 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 7.94328235 0.52 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 12.5892541 0.50 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) 3.33 8.75 -42.32 3 3 1 36 292.406 3 ↓
Hi High (pH 8-9.5) 3.33 7.45 -5.83 2 3 0 31 291.398 3 ↓

Analogs

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Popular Name: 5-[(2S)-2-benzylpiperazin-1-yl]-1H-indole 5-[(2S)-2-benzylpiperazin-1-yl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.52 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 13 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 6.30957344 0.52 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 7.94328235 0.52 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 12.5892541 0.50 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 6.30957344 0.52 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 7.94328235 0.52 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 12.5892541 0.50 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) 3.33 8.75 -41.35 3 3 1 36 292.406 3 ↓
Hi High (pH 8-9.5) 3.33 7.42 -5.32 2 3 0 31 291.398 3 ↓

Parameters Provided:

ring.id = 40925
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 = 40925 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=40925&filter.purchasability=annotated

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