UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: bis-ANS bis-ANS

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CLAT-2-E Choline Acetylase (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 0.18 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 10.64 -88.68 2 8 -2 138 594.67 7 ↓

Analogs

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Popular Name: USP) USP)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CLAT-2-E Choline Acetylase (cluster #2 Of 2), Eukaryotic Eukaryotes 100 0.21 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.19 Binding ≤ 10μM
ENPP2-1-E Autotaxin (cluster #1 Of 2), Eukaryotic Eukaryotes 1890 0.17 Binding ≤ 10μM
AMPC-6-B Beta-lactamase (cluster #6 Of 6), Bacterial Bacteria 650 0.19 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) 3.15 5.66 -122.53 4 12 -2 216 650.698 7 ↓

Parameters Provided:

annotation.name = CLAT_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 'CLAT\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

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

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