UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-((4-((4-aminophenyl)sulfonyl)anilino)methyl)-2,4,5,6(1H,3H)-pyrimidinetetrone; 6323-45-1; nsc34238 1-((4-((4-aminophenyl)sulfonyl)a…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANM1-2-E Protein-arginine N-methyltransferase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1700 0.29 Binding ≤ 10μM
Q5VLE3-1-F RmtA (cluster #1 Of 2), Fungal Fungi 8300 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) -0.10 -1.44 -41.85 3 10 -1 164 401.38 5 ↓

Analogs

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Popular Name: eosin YS dye eosin YS dye

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANM1-1-E Protein-arginine N-methyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.28 Binding ≤ 10μM
S22A6-3-E Solute Carrier Family 22 Member 6 (cluster #3 Of 3), Eukaryotic Eukaryotes 90 0.34 Binding ≤ 10μM
S22AK-2-E Solute Carrier Family 22 Member 20 (cluster #2 Of 2), Eukaryotic Eukaryotes 4400 0.26 Binding ≤ 10μM
Q5VLE3-2-F RmtA (cluster #2 Of 2), Fungal Fungi 180 0.33 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) 7.13 10.39 -94.2 0 5 -2 93 645.879 2 ↓
Mid Mid (pH 6-8) 7.13 10.41 -51.76 1 5 -1 91 646.887 2 ↓

Parameters Provided:

annotation.name = Q5VLE3_EMEND
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 'Q5VLE3\\_EMEND' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=Q5VLE3_EMEND&filter.purchasability=purchasable

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