UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1230937
1230937

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Popular Name: 3-Amino-5-[1-(4-chloro-phenyl)-meth-(z)-ylidene]-2-thioxo-thiazolidin-4-one 3-Amino-5-[1-(4-chloro-phenyl)-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ARY2-1-E Arylamine N-acetyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5700 0.46 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) 1.96 -4.19 -8.87 2 3 0 48 270.766 1 ↓

Analogs

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Popular Name: 5-(4-chlorobenzylidene)-3-methyl-2-thioxo-1,3-thiazolidin-4-one 5-(4-chlorobenzylidene)-3-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ARY2-1-E Arylamine N-acetyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9400 0.44 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) 2.57 -0.81 -8.11 0 2 0 22 269.778 1 ↓

Analogs

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Popular Name: (5Z)-5-[(3-fluorophenyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-5-[(3-fluorophenyl)methylen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ARY2-1-E Arylamine N-acetyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6700 0.48 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) 1.97 5.2 -7.99 1 2 0 33 239.296 1 ↓

Analogs

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Popular Name: 3-methyl-5-[(4-phenylphenyl)methylene]-2-thioxo-thiazolidin-4-one 3-methyl-5-[(4-phenylphenyl)meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ARY2-1-E Arylamine N-acetyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.35 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) 3.69 -0.14 -9.23 0 2 0 22 311.431 2 ↓

Analogs

4471569
4471569

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Popular Name: 5-[(3-fluorophenyl)methylene]-3-methyl-2-thioxo-thiazolidin-4-one 5-[(3-fluorophenyl)methylene]-3-…

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Vendors

And 4 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ARY2-1-E Arylamine N-acetyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7300 0.45 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) 2.03 0.08 -7.64 0 2 0 22 253.323 1 ↓

Analogs

5023874
5023874

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Popular Name: (5Z)-3-methyl-5-(2-naphthylmethylene)-2-thioxo-thiazolidin-4-one (5Z)-3-methyl-5-(2-naphthylmethy…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ARY2-1-E Arylamine N-acetyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.39 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) 3.08 -0.56 -8.67 0 2 0 22 285.393 1 ↓

Analogs

12407065
12407065

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Popular Name: (5Z)-3-methyl-5-(o-tolylmethylene)-2-thioxo-thiazolidin-4-one (5Z)-3-methyl-5-(o-tolylmethylen…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ARY2-1-E Arylamine N-acetyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4400 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) 2.29 -0.4 -7.07 0 2 0 22 249.36 1 ↓

Analogs

5718870
5718870

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Popular Name: 3-amino-5-[(2-hydroxyphenyl)methylene]-2-thioxo-thiazolidin-4-one 3-amino-5-[(2-hydroxyphenyl)meth…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ARY2-1-E Arylamine N-acetyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5100 0.46 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) 1.22 -5.94 -9.39 3 4 0 68 252.32 1 ↓

Analogs

13548772
13548772

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Popular Name: BRD-K98613783-001-01-9 BRD-K98613783-001-01-9

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And 3 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ARY2-1-E Arylamine N-acetyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.49 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) 1.95 -0.63 -8.93 0 3 0 31 265.359 2 ↓

Parameters Provided:

target.name = ARY2-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'ARY2-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=ARY2-1-E&target.type=B10&filter.purchasability=purchasable

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