UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

56446
56446
156831
156831
156931
156931
519487
519487
1081316
1081316

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Popular Name: lobeline hydrochloride lobeline hydrochloride

Find On: PubMed — Wikipedia — Google

Vendors

And 37 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA2-5-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA5-3-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA6-3-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #3 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 6260 0.29 Binding ≤ 10μM
ACHA9-3-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHB2-5-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #5 Of 7), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHB3-3-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #3 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHB4-2-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #2 Of 7), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2760 0.31 Binding ≤ 10μM
VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 6260 0.29 Binding ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 120 0.39 ADME/T ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 4 0.47 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 40 0.41 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.30 Functional ≤ 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) 3.73 10.48 -45.25 2 3 1 42 338.471 6 ↓
Hi High (pH 8-9.5) 3.73 8.25 -8.89 1 3 0 41 337.463 6 ↓

Analogs

519487
519487
1624
1624

Draw Identity 99% 90% 80% 70%

Popular Name: lobeline hydrochloride lobeline hydrochloride

Find On: PubMed — Wikipedia — Google

Vendors

And 19 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 6260 0.29 Binding ≤ 10μM
VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2760 0.31 Binding ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 120 0.39 ADME/T ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 4 0.47 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) 3.73 10.67 -44.31 2 3 1 42 338.471 6 ↓
Hi High (pH 8-9.5) 3.73 8.5 -7.31 1 3 0 41 337.463 6 ↓

Parameters Provided:

annotation.name = VMAT2_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'VMAT2\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=VMAT2_HUMAN&filter.purchasability=purchasable

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