UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(4-methoxyphenyl)-4-methyl-N-(2-morpholinoethyl)-1,1-dioxo-isothiazol-3-amine 5-(4-methoxyphenyl)-4-methyl-N-(…

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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) 1.58 1.13 -22.3 1 7 0 80 365.455 6 ↓
Mid Mid (pH 6-8) 1.58 2.49 -42.9 1 7 0 84 365.455 6 ↓
Mid Mid (pH 6-8) 1.58 0.16 -41.18 0 7 -1 82 364.447 6 ↓

Analogs

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Popular Name: 5-(3-bromophenyl)-4-methyl-N-(2-morpholinoethyl)-1,1-dioxo-isothiazol-3-amine 5-(3-bromophenyl)-4-methyl-N-(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) 2.31 2.42 -20.26 1 6 0 71 414.325 5 ↓
Mid Mid (pH 6-8) 2.31 3.79 -40.59 1 6 0 74 414.325 5 ↓
Mid Mid (pH 6-8) 2.31 1.45 -38.76 0 6 -1 73 413.317 5 ↓

Analogs

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Popular Name: 5-(3-chlorophenyl)-4-methyl-N-(2-morpholinoethyl)-1,1-dioxo-isothiazol-3-amine 5-(3-chlorophenyl)-4-methyl-N-(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) 2.18 2.31 -20.34 1 6 0 71 369.874 5 ↓
Mid Mid (pH 6-8) 2.18 3.68 -40.62 1 6 0 74 369.874 5 ↓
Mid Mid (pH 6-8) 2.18 1.34 -38.88 0 6 -1 73 368.866 5 ↓

Analogs

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Popular Name: 5-(4-isopropylphenyl)-4-methyl-N-(2-morpholinoethyl)-1,1-dioxo-isothiazol-3-amine 5-(4-isopropylphenyl)-4-methyl-N…

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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) 3.04 3.73 -21.69 1 6 0 71 377.51 6 ↓
Mid Mid (pH 6-8) 3.04 5.1 -42.79 1 6 0 74 377.51 6 ↓
Mid Mid (pH 6-8) 3.04 2.76 -41.56 0 6 -1 73 376.502 6 ↓

Analogs

20465526
20465526

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Popular Name: 4-methyl-N-(2-morpholinoethyl)-1,1-dioxo-5-phenyl-isothiazol-3-amine 4-methyl-N-(2-morpholinoethyl)-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) 1.52 1.79 -22.14 1 6 0 71 335.429 5 ↓
Mid Mid (pH 6-8) 1.52 3.16 -43.25 1 6 0 74 335.429 5 ↓
Mid Mid (pH 6-8) 1.52 0.82 -42.08 0 6 -1 73 334.421 5 ↓

Parameters Provided:

ring.id = 82704
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 = 82704 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=82704&filter.purchasability=annotated

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