UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12412073
12412073
12412074
12412074

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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) 3.53 9.38 -18.46 1 9 0 107 469.519 7 ↓
Lo Low (pH 4.5-6) -0.13 9.65 -45.47 2 9 1 106 470.527 8 ↓

Analogs

12412073
12412073
12412074
12412074

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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) 3.53 9.33 -15.23 1 9 0 107 469.519 7 ↓
Lo Low (pH 4.5-6) -0.13 9.66 -47.59 2 9 1 106 470.527 8 ↓

Analogs

34877019
34877019

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Popular Name: 4-[[(2Z,6S)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic 4-[[(2Z,6S)-2-(1,3-benzodioxol-5…

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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 7.38 -60.71 1 9 -1 120 440.457 5 ↓

Analogs

34877019
34877019

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Popular Name: 4-[[(2Z,6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic 4-[[(2Z,6R)-2-(1,3-benzodioxol-5…

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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 8.29 -56.02 1 9 -1 120 440.457 5 ↓

Analogs

4551545
4551545
33688145
33688145
33788523
33788523
33788524
33788524

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Popular Name: 2-benzo[1,3]dioxol-5-ylimino-N-(2-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide 2-benzo[1,3]dioxol-5-ylimino-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) 2.62 6.29 -11.44 1 8 0 89 413.455 4 ↓

Analogs

33688145
33688145
4551544
4551544

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Popular Name: 2-benzo[1,3]dioxol-5-ylimino-N-(2-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide 2-benzo[1,3]dioxol-5-ylimino-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) 2.62 6.28 -13.04 1 8 0 89 413.455 4 ↓

Parameters Provided:

ring.id = 13543
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 = 13543 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=13543&filter.purchasability=annotated

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