UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-benzyl-2-(4-ethoxyphenyl)-4,4,8-trimethyl-4,5-dihydroisothiazolo[5,4-c]quinoline-1(2H)-thione 5-benzyl-2-(4-ethoxyphenyl)-4,4,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 7.11 -0.88 -16.12 0 3 0 17 472.679 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4-dimethyl-2-(m-tolyl)-5H-isothiazolo[5,4-c]quinoline-1-thione 4,4-dimethyl-2-(m-tolyl)-5H-isot…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 5.24 -1.57 -17.23 1 2 0 16 338.501 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dimethylphenyl)-4,4,7-trimethyl-4,5-dihydroisothiazolo[5,4-c]quinoline-1(2H)-thione 2-(3,5-dimethylphenyl)-4,4,7-tri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 6.28 -0.92 -17.43 1 2 0 16 366.555 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-chloro-4-methylphenyl)-4,4,8-trimethyl-4,5-dihydroisothiazolo[5,4-c]quinoline-1(2H)-thione 2-(3-chloro-4-methylphenyl)-4,4,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 6.30 -1.4 -18.65 1 2 0 16 386.973 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-chloro-4-methylphenyl)-4,4,7-trimethyl-4,5-dihydroisothiazolo[5,4-c]quinoline-1(2H)-thione 2-(3-chloro-4-methylphenyl)-4,4,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 6.30 -1.4 -18.73 1 2 0 16 386.973 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dimethylphenyl)-4,4,8-trimethyl-4,5-dihydroisothiazolo[5,4-c]quinoline-1(2H)-thione 2-(3,5-dimethylphenyl)-4,4,8-tri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 6.28 -0.92 -17.43 1 2 0 16 366.555 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-ethoxy-4,4-dimethyl-2-(1-naphthyl)-4,5-dihydroisothiazolo[5,4-c]quinoline-1(2H)-thione 8-ethoxy-4,4-dimethyl-2-(1-napht…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 6.39 -1.55 -22.16 1 3 0 26 418.587 3 ↓

Analogs

677459
677459

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dimethylphenyl)-8-methoxy-4,4-dimethyl-4,5-dihydroisothiazolo[5,4-c]quinoline-1(2H)-thione 2-(3,5-dimethylphenyl)-8-methoxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 5.89 -1.24 -21.14 1 3 0 26 382.554 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chloro-3-fluorophenyl)-4,4,7-trimethyl-4,5-dihydroisothiazolo[5,4-c]quinoline-1(2H)-thione 2-(4-chloro-3-fluorophenyl)-4,4,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 6.01 -0.99 -18.55 1 2 0 16 390.936 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4,7,8-tetramethyl-2-(1-naphthyl)-5H-isothiazolo[5,4-c]quinoline-1-thione 4,4,7,8-tetramethyl-2-(1-naphthy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 6.78 -0.97 -18.75 1 2 0 16 402.588 1 ↓

Parameters Provided:

ring.id = 230164
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 = 230164 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=230164&filter.purchasability=annotated

Embed Link to Results