UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34963584
34963584
34963586
34963586
36683991
36683991
36683992
36683992

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6S)-2,6-bis[2-(1-naphthyl)ethyl]piperidine (2R,6S)-2,6-bis[2-(1-naphthyl)et…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 4680 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VMAT2_RAT Q01827 Synaptic Vesicular Amine Transporter, Rat 4680 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) 7.94 17.29 -51.25 2 1 1 17 394.582 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-1-methyl-2,6-bis[2-(1-naphthyl)ethyl]piperidine (2S,6R)-1-methyl-2,6-bis[2-(1-na…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 630 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VMAT2_RAT Q01827 Synaptic Vesicular Amine Transporter, Rat 630 0.28 Binding ≤ 1μM
VMAT2_HUMAN Q05940 Synaptic Vesicular Amine Transporter, Human 630 0.28 Binding ≤ 1μM
VMAT2_HUMAN Q05940 Synaptic Vesicular Amine Transporter, Human 630 0.28 Binding ≤ 10μM
VMAT2_RAT Q01827 Synaptic Vesicular Amine Transporter, Rat 630 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) 8.17 18.74 -42.36 1 1 1 4 408.609 6 ↓

Parameters Provided:

ring.id = 150584
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 = 150584 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=150584&filter.purchasability=annotated

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