UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Phenylisothiazol-3(2H)-one 2-Phenylisothiazol-3(2H)-one

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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) 1.85 5.53 -13.13 0 2 0 22 177.228 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,4-difluorophenyl)isothiazol-3-one 2-(2,4-difluorophenyl)isothiazol…

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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) 2.32 1.87 -12.15 0 2 0 22 213.208 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 10-ethyl-8-(4-pyridyl)isothiazolo[5,4-b]quinolizine-3,4-dione 10-ethyl-8-(4-pyridyl)isothiazol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GYRA-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 400 0.39 Binding ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 400 0.39 Binding ≤ 10μM
PARC-1-B Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial Bacteria 8100 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GYRA_ECOLI P0AES4 DNA Gyrase Subunit A, Ecoli 400 0.39 Binding ≤ 1μM
GYRB_ECOLI P0AES6 DNA Gyrase Subunit B, Ecoli 400 0.39 Binding ≤ 1μM
GYRA_ECOLI P0AES4 DNA Gyrase Subunit A, Ecoli 400 0.39 Binding ≤ 10μM
GYRB_ECOLI P0AES6 DNA Gyrase Subunit B, Ecoli 400 0.39 Binding ≤ 10μM
PARC_STAAU P0C1U9 Topoisomerase IV Subunit A, Staau 8100 0.31 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) 2.87 7.55 -24.29 1 5 0 67 323.377 2 ↓
Lo Low (pH 4.5-6) 2.87 7.82 -68.96 2 5 1 68 324.385 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(2,6-dimethyl-4-pyridyl)-10-ethyl-isothiazolo[5,4-b]quinolizine-3,4-dione 8-(2,6-dimethyl-4-pyridyl)-10-et…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GYRA-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
PARC-1-B Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial Bacteria 6300 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GYRA_ECOLI P0AES4 DNA Gyrase Subunit A, Ecoli 200 0.38 Binding ≤ 1μM
GYRB_ECOLI P0AES6 DNA Gyrase Subunit B, Ecoli 200 0.38 Binding ≤ 1μM
GYRA_ECOLI P0AES4 DNA Gyrase Subunit A, Ecoli 200 0.38 Binding ≤ 10μM
GYRB_ECOLI P0AES6 DNA Gyrase Subunit B, Ecoli 200 0.38 Binding ≤ 10μM
PARC_STAAU P0C1U9 Topoisomerase IV Subunit A, Staau 6300 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) 3.75 8.76 -23.98 1 5 0 67 351.431 2 ↓
Lo Low (pH 4.5-6) 3.75 9 -62.07 2 5 1 68 352.439 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC012930 DNC012930

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-5-E GABA Receptor Alpha-1 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 1870 0.67 Binding ≤ 10μM
GBRB3-3-E GABA Receptor Beta-3 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 1870 0.67 Binding ≤ 10μM
GBRG2-4-E GABA Receptor Gamma-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 1870 0.67 Binding ≤ 10μM
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 1300 0.69 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 1870 0.67 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 1870 0.67 Binding ≤ 10μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 1870 0.67 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 1300 0.69 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) 0.56 0.67 -63.99 3 3 1 49 185.272 1 ↓
Mid Mid (pH 6-8) 1.01 0.03 -80.35 2 3 0 53 184.264 1 ↓
Mid Mid (pH 6-8) 1.01 -0.71 -48.1 3 3 1 50 185.272 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006217 DNC006217

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-5-E GABA Receptor Alpha-1 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 2200 0.61 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 2200 0.61 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 2200 0.61 Binding ≤ 10μM
GBRA1-2-E GABA Receptor Alpha-1 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 2880 0.60 Functional ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2880 0.60 Functional ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2880 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 2200 0.61 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 2200 0.61 Binding ≤ 10μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 2200 0.61 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 2880 0.60 Functional ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 2880 0.60 Functional ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 2880 0.60 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) 0.93 1.25 -64.16 3 3 1 49 199.299 1 ↓
Mid Mid (pH 6-8) 1.39 0.62 -81.19 2 3 0 53 198.291 1 ↓
Mid Mid (pH 6-8) 1.39 -0.11 -48.49 3 3 1 50 199.299 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006216 DNC006216

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-5-E GABA Receptor Alpha-1 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 440 0.59 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 440 0.59 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 440 0.59 Binding ≤ 10μM
GBRA1-2-E GABA Receptor Alpha-1 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 230 0.62 Functional ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 230 0.62 Functional ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 230 0.62 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 440 0.59 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 440 0.59 Binding ≤ 1μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 440 0.59 Binding ≤ 1μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 440 0.59 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 440 0.59 Binding ≤ 10μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 440 0.59 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 230 0.62 Functional ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 230 0.62 Functional ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 230 0.62 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) 1.79 2.85 -65.43 3 3 1 49 227.353 3 ↓
Mid Mid (pH 6-8) 2.25 2.22 -83.14 2 3 0 53 226.345 3 ↓
Mid Mid (pH 6-8) 2.25 1.42 -49.06 3 3 1 50 227.353 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006215 DNC006215

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-5-E GABA Receptor Alpha-1 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 331 0.48 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 331 0.48 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 331 0.48 Binding ≤ 10μM
GBRA1-4-E GABA Receptor Alpha-1 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 465 0.47 Functional ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 465 0.47 Functional ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 465 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 331 0.48 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 331 0.48 Binding ≤ 1μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 331 0.48 Binding ≤ 1μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 331 0.48 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 331 0.48 Binding ≤ 10μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 331 0.48 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 465 0.47 Functional ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 465 0.47 Functional ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 465 0.47 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) 2.45 4.99 -70.06 3 3 1 49 275.397 3 ↓
Mid Mid (pH 6-8) 2.90 4.36 -88.55 2 3 0 53 274.389 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-naphthylmethyl)-5-(4-piperidyl)isothiazol-3-ol 4-(2-naphthylmethyl)-5-(4-piperi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-5-E GABA Receptor Alpha-1 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 22 0.47 Functional ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.47 Functional ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 5.2 0.50 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 5.2 0.50 Binding ≤ 1μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 5.2 0.50 Binding ≤ 1μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 5.2 0.50 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 5.2 0.50 Binding ≤ 10μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 5.2 0.50 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 22 0.47 Functional ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 22 0.47 Functional ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 22 0.47 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) 3.63 7.24 -73.01 3 3 1 49 325.457 3 ↓
Mid Mid (pH 6-8) 4.09 6.61 -90.99 2 3 0 53 324.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1-bromo-2-naphthyl)methyl]-5-(4-piperidyl)isothiazol-3-ol 4-[(1-bromo-2-naphthyl)methyl]-5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-5-E GABA Receptor Alpha-1 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 3 0.50 Functional ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.50 Functional ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 1.8 0.51 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 1.8 0.51 Binding ≤ 1μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 1.8 0.51 Binding ≤ 1μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 1.8 0.51 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 1.8 0.51 Binding ≤ 10μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 1.8 0.51 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 3 0.50 Functional ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 3 0.50 Functional ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 3 0.50 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) 4.37 7.69 -71.38 3 3 1 49 404.353 3 ↓
Mid Mid (pH 6-8) 4.82 7.06 -85.86 2 3 0 53 403.345 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,2-diphenylethyl)-5-(4-piperidyl)isothiazol-3-ol 4-(2,2-diphenylethyl)-5-(4-piper…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-5-E GABA Receptor Alpha-1 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 388 0.35 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 388 0.35 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 388 0.35 Binding ≤ 10μM
GBRA1-4-E GABA Receptor Alpha-1 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 720 0.33 Functional ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 720 0.33 Functional ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 720 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 388 0.35 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 388 0.35 Binding ≤ 1μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 388 0.35 Binding ≤ 1μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 388 0.35 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 388 0.35 Binding ≤ 10μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 388 0.35 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 720 0.33 Functional ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 720 0.33 Functional ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 720 0.33 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) 3.85 9.01 -65.04 3 3 1 49 365.522 5 ↓
Mid Mid (pH 6-8) 4.31 8.38 -77.47 2 3 0 53 364.514 5 ↓
Mid Mid (pH 6-8) 4.31 7.63 -51.58 3 3 1 50 365.522 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,3-diphenylpropyl)-5-(4-piperidyl)isothiazol-3-ol 4-(3,3-diphenylpropyl)-5-(4-pipe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-5-E GABA Receptor Alpha-1 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 10 0.41 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 10 0.41 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 10 0.41 Binding ≤ 10μM
GBRA1-4-E GABA Receptor Alpha-1 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 1 0.47 Functional ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.47 Functional ≤ 10μM
GBRD-1-E GABA Receptor Delta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 9.6 0.42 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 9.6 0.42 Binding ≤ 1μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 9.6 0.42 Binding ≤ 1μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 9.6 0.42 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 9.6 0.42 Binding ≤ 10μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 9.6 0.42 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 1.2 0.46 Functional ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 0.35 0.49 Functional ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 0.35 0.49 Functional ≤ 10μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 0.35 0.49 Functional ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 1.2 0.46 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) 4.37 9.75 -69.11 3 3 1 49 379.549 6 ↓
Mid Mid (pH 6-8) 4.83 9.11 -88.01 2 3 0 53 378.541 6 ↓
Mid Mid (pH 6-8) 4.83 8.32 -54.32 3 3 1 50 379.549 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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: 4-bromo-2-(4-bromophenyl)isothiazol-3-one 4-bromo-2-(4-bromophenyl)isothia…

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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) 3.40 6.78 -11.55 0 2 0 22 335.02 1 ↓

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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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 = 69557 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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