UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Choline Choline

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC5A7-1-E High Affinity Choline Transporter 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2203 0.99 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) -4.00 0.93 -30.86 1 2 1 20 118.2 3 ↓

Analogs

32228357
32228357
34989573
34989573
34989575
34989575
164555
164555

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Popular Name: 1-Azoniabicyclo(2.2.2)octane, 1-methyl-3-oxo-, iodide; 1-Methyl-3-oxo-1-azoniabicyclo(2.2.2)octane iodide; 3-Oxo-1-methylquinuclidinium iodide; LS-23533 1-Azoniabicyclo(2.2.2)octane, 1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC5A7-1-E High Affinity Choline Transporter 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 521 0.88 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) -3.83 2.3 -37.4 0 2 1 17 140.206 0 ↓

Analogs

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Popular Name: 1-Ethyl-1-(2-hydroxyethyl)aziridinium chloride; 1-Ethyl-1-(beta-hydroxyethyl)ethylenimonium chloride; Aziridinium, 1-ethyl-1-(2-hydroxyethyl)-, chloride; HN1 Hydroxy imine; LS-23367 1-Ethyl-1-(2-hydroxyethyl)azirid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC5A7-1-E High Affinity Choline Transporter 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1500 1.02 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) -0.47 0.29 -27.79 1 2 1 20 116.184 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Choline chloride Choline chloride

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And 90 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-9-E Acetylcholinesterase (cluster #9 Of 12), Eukaryotic Eukaryotes 3 1.70 Binding ≤ 10μM
SC5A7-1-E High Affinity Choline Transporter 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1600 1.16 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) -4.24 2.42 -27.92 1 2 1 20 104.173 2 ↓

Parameters Provided:

annotation.name = SC5A7_MOUSE
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 'SC5A7\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=SC5A7_MOUSE&filter.purchasability=purchasable

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