UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-(3-phenylpropyl)isothiazol-3-amine 5-(4-chlorophenyl)-4-methyl-1,1-…

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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) 4.65 8.18 -22.39 1 4 0 59 374.893 6 ↓

Analogs

20901120
20901120
6797117
6797117

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Popular Name: 4-methyl-N-[(1S)-1-methyl-3-phenyl-propyl]-1,1-dioxo-5-phenyl-isothiazol-3-amine 4-methyl-N-[(1S)-1-methyl-3-phen…

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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) 4.30 8.61 -24.33 1 4 0 59 354.475 6 ↓

Analogs

20901118
20901118

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Popular Name: 4-methyl-N-[(1R)-1-methyl-3-phenyl-propyl]-1,1-dioxo-5-phenyl-isothiazol-3-amine 4-methyl-N-[(1R)-1-methyl-3-phen…

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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) 4.30 8.79 -21.77 1 4 0 59 354.475 6 ↓

Parameters Provided:

ring.id = 82685
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 = 82685 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=82685&filter.purchasability=annotated

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