UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-fluoro-2-(o-tolyl)-1,2-benzothiazol-3-one 6-fluoro-2-(o-tolyl)-1,2-benzoth…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPI-1-E Mannose-6-phosphate Isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.43 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) 3.91 9.08 -9.11 0 2 0 22 259.305 1 ↓

Analogs

5744533
5744533
34551690
34551690

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Popular Name: BRD-K31634845-001-01-1 BRD-K31634845-001-01-1

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And 2 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPI-1-E Mannose-6-phosphate Isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 5200 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) 3.61 8.7 -11.97 0 2 0 22 241.315 1 ↓

Analogs

6583578
6583578

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Popular Name: ethyl 4-(3-oxo-1,2-benzisothiazol-2(3H)-yl)benzoate ethyl 4-(3-oxo-1,2-benzisothiazo…

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And 10 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPI-1-E Mannose-6-phosphate Isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 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) 3.71 1.41 -11.59 0 4 0 48 299.351 4 ↓

Analogs

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Popular Name: 2-(2,5-dimethylphenyl)-6-fluorobenzo[d]isothiazol-3(2H)-one 2-(2,5-dimethylphenyl)-6-fluorob…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPI-1-E Mannose-6-phosphate Isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.44 Binding ≤ 10μM
PMM2-1-E Phosphomannomutase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7300 0.38 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) 4.55 2.01 -9.06 0 2 0 22 273.332 1 ↓

Analogs

5744533
5744533
6583578
6583578

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Popular Name: 2-phenyl-3-thiaisoindolin-1-one 2-phenyl-3-thiaisoindolin-1-one

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPI-1-E Mannose-6-phosphate Isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 6400 0.45 Binding ≤ 10μM
Z50591-1-O Bos Taurus (cluster #1 Of 2), Other Other 3000 0.48 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) 3.16 8.02 -12.19 0 2 0 22 227.288 1 ↓

Analogs

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Popular Name: 2-(4-chlorophenyl)-1,2-benzothiazol-3-one 2-(4-chlorophenyl)-1,2-benzothia…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPI-1-E Mannose-6-phosphate Isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.47 Binding ≤ 10μM
Z50591-1-O Bos Taurus (cluster #1 Of 2), Other Other 3600 0.45 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) 3.84 8.53 -9.99 0 2 0 22 261.733 1 ↓

Parameters Provided:

target.name = MPI-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 'MPI-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=MPI-1-E&target.type=B10&filter.purchasability=purchasable

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