UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-thian-4-amine N-[(7-chloro-1,3-benzodioxol-5-y…

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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) 1.78 2.84 -71.11 2 5 1 69 318.802 3 ↓

Analogs

37982586
37982586
37982587
37982587

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Popular Name: N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-thian-4-amine N-[(7-bromo-1,3-benzodioxol-5-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) 1.91 2.94 -70.84 2 5 1 69 363.253 3 ↓

Analogs

42879821
42879821

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Popular Name: N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,1-dioxo-thian-4-amine N-[(1S)-1-(1,3-benzodioxol-5-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) 1.74 2.96 -65.79 2 5 1 69 298.384 3 ↓

Analogs

42879821
42879821

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Popular Name: N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1,1-dioxo-thian-4-amine N-[(1R)-1-(1,3-benzodioxol-5-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) 1.74 2.94 -65.86 2 5 1 69 298.384 3 ↓

Analogs

37982596
37982596
37982597
37982597

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Popular Name: N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,1-dioxo-thian-4-amine N-[(6-bromo-1,3-benzodioxol-5-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) 1.91 2.91 -61.5 2 5 1 69 363.253 3 ↓
Hi High (pH 8-9.5) 1.91 1.73 -14.91 1 5 0 65 362.245 3 ↓

Parameters Provided:

ring.id = 89267
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 = 89267 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=89267&filter.purchasability=annotated

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