UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(4-methyl-2-pyridyl)-1,2-benzothiazol-3-one 2-(4-methyl-2-pyridyl)-1,2-benzo…

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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 8.17 -17 0 3 0 35 242.303 1 ↓
Lo Low (pH 4.5-6) -0.65 8.51 -26.98 1 3 1 39 243.311 0 ↓

Analogs

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Popular Name: N-(3-fluorophenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide N-(3-fluorophenyl)-2-(3-oxo-1,2-…

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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) 2.83 7.15 -20.77 1 4 0 51 302.33 3 ↓

Analogs

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Popular Name: 5,6-difluoro-2-phenyl-1,2-benzothiazol-3-one 5,6-difluoro-2-phenyl-1,2-benzot…

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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) 2.42 8.15 -8.65 0 2 0 22 263.268 1 ↓

Analogs

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Popular Name: N-[3-(dimethylamino)phenyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide N-[3-(dimethylamino)phenyl]-2-(3…

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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) 2.77 7.47 -19.88 1 5 0 54 327.409 4 ↓

Analogs

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Popular Name: 2-(4-dimethylaminophenyl)-1,2-benzothiazol-3-one 2-(4-dimethylaminophenyl)-1,2-be…

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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 1900 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPI_HUMAN P34949 Mannose-6-phosphate Isomerase, Human 1900 0.42 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) 3.26 8.45 -12.79 0 3 0 25 270.357 2 ↓
Lo Low (pH 4.5-6) 3.26 9.2 -49.33 1 3 0 26 271.365 2 ↓

Analogs

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Popular Name: 5-bromo-2-phenyl-1,2-benzothiazol-3-one 5-bromo-2-phenyl-1,2-benzothiazo…

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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) 3.94 8.63 -10.78 0 2 0 22 306.184 1 ↓

Analogs

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Popular Name: 5-morpholino-2-phenyl-1,2-benzothiazol-3-one 5-morpholino-2-phenyl-1,2-benzot…

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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 7.97 -13.18 0 4 0 34 312.394 2 ↓

Analogs

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Popular Name: N-(3-iodophenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide N-(3-iodophenyl)-2-(3-oxo-1,2-be…

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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) 3.75 8.18 -19.02 1 4 0 51 410.236 3 ↓

Analogs

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Popular Name: 3-(3-oxo-1,2-benzothiazol-2-yl)-N-phenyl-propanamide 3-(3-oxo-1,2-benzothiazol-2-yl)-…

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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) 2.96 7.57 -14.49 1 4 0 51 298.367 4 ↓

Analogs

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Popular Name: 2-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-one 2-[4-(trifluoromethyl)phenyl]-1,…

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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) 4.06 9.03 -10.12 0 2 0 22 295.285 2 ↓

Analogs

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Popular Name: 6-methoxy-2-phenyl-1,2-benzothiazol-3-one 6-methoxy-2-phenyl-1,2-benzothia…

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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) 3.19 7.33 -10.68 0 3 0 31 257.314 2 ↓

Analogs

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Popular Name: 2-(2-methoxyphenyl)-1,2-benzothiazol-3-one 2-(2-methoxyphenyl)-1,2-benzothi…

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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) 3.38 7.52 -15.35 0 3 0 31 257.314 2 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.12 6.74 -14.62 0 4 0 48 237.28 4 ↓

Analogs

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Popular Name: N-(4-methoxyphenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide N-(4-methoxyphenyl)-2-(3-oxo-1,2…

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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) 2.75 6.35 -19.8 1 5 0 60 314.366 4 ↓

Analogs

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Popular Name: N-(4-iodophenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide N-(4-iodophenyl)-2-(3-oxo-1,2-be…

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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) 3.77 8.18 -17.7 1 4 0 51 410.236 3 ↓

Analogs

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Popular Name: 2-[3-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-one 2-[3-(trifluoromethyl)phenyl]-1,…

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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 3400 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPI_HUMAN P34949 Mannose-6-phosphate Isomerase, Human 3400 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) 4.24 9.03 -9.88 0 2 0 22 295.285 2 ↓

Analogs

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Popular Name: 2-(4-tert-butylphenyl)-1,2-benzothiazol-3-one 2-(4-tert-butylphenyl)-1,2-benzo…

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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 5000 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPI_HUMAN P34949 Mannose-6-phosphate Isomerase, Human 5000 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) 4.87 10.35 -11.31 0 2 0 22 283.396 2 ↓

Analogs

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Popular Name: N-cyclohexyl-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide N-cyclohexyl-2-(3-oxo-1,2-benzot…

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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) 2.90 6.87 -17.91 1 4 0 51 290.388 3 ↓

Analogs

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Popular Name: N-(4-cyanophenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide N-(4-cyanophenyl)-2-(3-oxo-1,2-b…

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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) 2.44 7.48 -20.43 1 5 0 75 309.35 3 ↓

Analogs

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Popular Name: N-(2-iodophenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide N-(2-iodophenyl)-2-(3-oxo-1,2-be…

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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) 3.72 8.33 -16.08 1 4 0 51 410.236 3 ↓

Analogs

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Popular Name: N-benzyl-3-oxo-1,2-benzothiazole-2-carboxamide N-benzyl-3-oxo-1,2-benzothiazole…

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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) 2.94 8.64 -17.49 1 4 0 51 284.34 2 ↓

Analogs

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Popular Name: N-(3-bromophenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide N-(3-bromophenyl)-2-(3-oxo-1,2-b…

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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) 3.48 7.7 -19.48 1 4 0 51 363.236 3 ↓

Analogs

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Popular Name: N-(4-dimethylaminophenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide N-(4-dimethylaminophenyl)-2-(3-o…

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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) 2.79 7.47 -20.26 1 5 0 54 327.409 4 ↓
Lo Low (pH 4.5-6) 2.79 8.23 -91.7 2 5 0 56 328.417 4 ↓

Analogs

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Popular Name: 2-[3-(dimethylamino)phenyl]-1,2-benzothiazol-3-one 2-[3-(dimethylamino)phenyl]-1,2-…

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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 8500 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPI_HUMAN P34949 Mannose-6-phosphate Isomerase, Human 8500 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) 3.45 8.45 -12.92 0 3 0 25 270.357 2 ↓
Lo Low (pH 4.5-6) 3.45 9.2 -63.31 1 3 0 26 271.365 2 ↓

Analogs

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Popular Name: N-(2-fluorophenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide N-(2-fluorophenyl)-2-(3-oxo-1,2-…

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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) 2.81 7.18 -17.41 1 4 0 51 302.33 3 ↓

Analogs

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Popular Name: N-(2-chlorophenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide N-(2-chlorophenyl)-2-(3-oxo-1,2-…

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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) 3.32 7.71 -16.72 1 4 0 51 318.785 3 ↓

Analogs

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Popular Name: (2S)-2-(3-oxo-1,2-benzothiazol-2-yl)-N-phenyl-propanamide (2S)-2-(3-oxo-1,2-benzothiazol-2…

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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) 3.05 8.35 -19.99 1 4 0 51 298.367 3 ↓

Analogs

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Popular Name: (2R)-2-(3-oxo-1,2-benzothiazol-2-yl)-N-phenyl-propanamide (2R)-2-(3-oxo-1,2-benzothiazol-2…

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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) 3.05 8.39 -19.87 1 4 0 51 298.367 3 ↓

Analogs

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Popular Name: 2-(3-methoxyphenyl)-1,2-benzothiazol-3-one 2-(3-methoxyphenyl)-1,2-benzothi…

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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 3700 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPI_HUMAN P34949 Mannose-6-phosphate Isomerase, Human 3700 0.42 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) 3.40 7.32 -12.29 0 3 0 31 257.314 2 ↓

Analogs

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Popular Name: N-(2-bromophenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide N-(2-bromophenyl)-2-(3-oxo-1,2-b…

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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 7.85 -16.56 1 4 0 51 363.236 3 ↓

Analogs

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Popular Name: 6-bromo-2-phenyl-1,2-benzothiazol-3-one 6-bromo-2-phenyl-1,2-benzothiazo…

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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) 3.94 8.63 -8.5 0 2 0 22 306.184 1 ↓

Analogs

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Popular Name: 2-(3-iodophenyl)-1,2-benzothiazol-3-one 2-(3-iodophenyl)-1,2-benzothiazo…

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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 4300 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MPI_HUMAN P34949 Mannose-6-phosphate Isomerase, Human 4300 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) 4.43 9.13 -9.61 0 2 0 22 353.184 1 ↓

Analogs

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

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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) 3.51 8.09 -10.09 0 2 0 22 245.278 1 ↓

Analogs

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Popular Name: N-(2-cyanophenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide N-(2-cyanophenyl)-2-(3-oxo-1,2-b…

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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) 2.40 7.51 -16.93 1 5 0 75 309.35 3 ↓

Analogs

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

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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) 4.00 8.82 -13.03 0 2 0 22 261.733 1 ↓

Analogs

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Popular Name: N-(o-tolyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide N-(o-tolyl)-2-(3-oxo-1,2-benzoth…

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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) 3.09 7.96 -18.63 1 4 0 51 298.367 3 ↓

Analogs

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Popular Name: 2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide 2-(3-oxo-1,2-benzothiazol-2-yl)-…

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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) 3.54 8.33 -15.73 1 4 0 51 352.337 4 ↓

Analogs

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Popular Name: 5-methoxy-2-phenyl-1,2-benzothiazol-3-one 5-methoxy-2-phenyl-1,2-benzothia…

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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) 3.19 7.31 -13.24 0 3 0 31 257.314 2 ↓

Analogs

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Popular Name: 4-bromo-2-phenyl-1,2-benzothiazol-3-one 4-bromo-2-phenyl-1,2-benzothiazo…

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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 8.63 -12.77 0 2 0 22 306.184 1 ↓

Analogs

49466414
49466414
49466418
49466418
21104
21104

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoic acid 3-methyl-2-(3-oxo-1,2-benzisothi…

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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) 2.74 9.11 -61.83 0 4 -1 62 264.326 4 ↓

Parameters Provided:

ring.id = 14458
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 14458 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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