UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(1,3-benzothiazol-2-ylmethyl)-1H-1,2-benzisothiazole-1,1,3(2H)-trione 2-(1,3-benzothiazol-2-ylmethyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q53I59-1-E Cyclic Nucleotide Specific Phosphodiesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.33 Binding ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 3300 0.35 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) 2.04 4.39 -17.5 0 5 0 67 330.39 2 ↓

Analogs

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Popular Name: 3-[(4-chlorophenyl)thio]-1-(4-pyridylmethyl)pyrrolidine-2,5-dione 3-[(4-chlorophenyl)thio]-1-(4-py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q53I59-1-E Cyclic Nucleotide Specific Phosphodiesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.32 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 8.41 -8.7 0 4 0 50 332.812 4 ↓
Lo Low (pH 4.5-6) 1.95 8.85 -35.95 1 4 1 52 333.82 4 ↓
Lo Low (pH 4.5-6) 1.95 8.86 -38.01 1 4 1 52 333.82 4 ↓

Analogs

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Popular Name: N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-2H-chromene-3-carboxamide N-{[2-(2-thienyl)-1,3-thiazol-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q53I59-1-E Cyclic Nucleotide Specific Phosphodiesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.29 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) 3.67 -3.03 -12.16 1 4 0 51 354.456 4 ↓

Analogs

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Popular Name: 2-{[(2-furylmethyl)sulfonyl]methyl}-4-phenyl-1,3-thiazole 2-{[(2-furylmethyl)sulfonyl]meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q53I59-1-E Cyclic Nucleotide Specific Phosphodiesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 3800 0.36 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) 2.50 -3.13 -22.24 0 4 0 60 319.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1H-isoindole-1,3(2H)-dione 2-{[2-(2-thienyl)-1,3-thiazol-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q53I59-1-E Cyclic Nucleotide Specific Phosphodiesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 4100 0.34 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) 3.99 -1.03 -13.56 0 4 0 51 326.402 3 ↓

Analogs

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Popular Name: N'-[6-(tert-butyl)thieno[3,2-d]pyrimidin-4-yl]thiophene-2-carbohydrazide N'-[6-(tert-butyl)thieno[3,2-d]p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q53I59-1-E Cyclic Nucleotide Specific Phosphodiesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.33 Binding ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 4800 0.34 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) 3.92 -3.8 -9.27 2 5 0 66 332.454 4 ↓

Analogs

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Popular Name: ethyl 2,5-dimethyl-6-[(5-phenyl-4H-1,2,4-triazol-3-yl)thio]pyrimidine-4-carboxylate ethyl 2,5-dimethyl-6-[(5-phenyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q53I59-1-E Cyclic Nucleotide Specific Phosphodiesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 0.30 Binding ≤ 10μM
Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 6400 0.29 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) 3.45 9.34 -10.58 1 7 0 94 355.423 6 ↓
Hi High (pH 8-9.5) 3.45 9.08 -46.01 0 7 -1 92 354.415 6 ↓

Analogs

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Popular Name: N2-benzyl-5-[4-cyano-3-(methylthio)isoxazol-5-yl]thiophene-2-sulfonamide N2-benzyl-5-[4-cyano-3-(methylth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q53I59-1-E Cyclic Nucleotide Specific Phosphodiesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 4300 0.30 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) 3.28 5.76 -10.82 1 6 0 96 391.499 6 ↓

Analogs

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Popular Name: 5-(4-chlorophenyl)-3-[(2-pyridylsulfonyl)methyl]-1,2,4-oxadiazole 5-(4-chlorophenyl)-3-[(2-pyridyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q53I59-1-E Cyclic Nucleotide Specific Phosphodiesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.36 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) 2.56 -5.07 -16.68 0 6 0 85 335.772 4 ↓

Analogs

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Popular Name: 3-{[(2-furylmethyl)sulfonyl]methyl}-5-isoxazol-5-yl-1,2,4-oxadiazole 3-{[(2-furylmethyl)sulfonyl]meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q53I59-1-E Cyclic Nucleotide Specific Phosphodiesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.37 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) 0.55 -2.89 -23.01 0 8 0 112 295.276 5 ↓

Analogs

160237
160237

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Popular Name: ethyl 2-(2-{[(3,4-dichloroanilino)carbonyl]amino}-1,3-thiazol-4-yl)acetate ethyl 2-(2-{[(3,4-dichloroanilin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q53I59-1-E Cyclic Nucleotide Specific Phosphodiesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 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) 4.14 -1.47 -13.11 2 6 0 80 374.249 6 ↓

Parameters Provided:

target.name = Q53I59-1-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 'Q53I59-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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