UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2582293
2582293
28873165
28873165

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Popular Name: 1-[[(2R)-1,4-dioxan-2-yl]methyl]-2-methyl-6,7-dihydro-5H-indol-4-one 1-[[(2R)-1,4-dioxan-2-yl]methyl]…

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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) 1.04 6.32 -13.4 0 4 0 40 249.31 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S)-1,4-dioxan-2-yl]methyl]-2-methyl-6,7-dihydro-5H-indol-4-one 1-[[(2S)-1,4-dioxan-2-yl]methyl]…

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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) 1.04 6.33 -14.24 0 4 0 40 249.31 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2R)-1,4-dioxan-2-yl]methyl]-6,7-dihydro-5H-indol-4-one 1-[[(2R)-1,4-dioxan-2-yl]methyl]…

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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) 0.82 5.72 -13.93 0 4 0 40 235.283 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S)-1,4-dioxan-2-yl]methyl]-6,7-dihydro-5H-indol-4-one 1-[[(2S)-1,4-dioxan-2-yl]methyl]…

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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) 0.82 5.8 -12.93 0 4 0 40 235.283 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2R)-1,4-dioxan-2-yl]methyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one 1-[[(2R)-1,4-dioxan-2-yl]methyl]…

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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) 1.93 7.23 -12.91 0 4 0 40 277.364 2 ↓

Analogs

2582293
2582293
28873165
28873165

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S)-1,4-dioxan-2-yl]methyl]-2,6,6-trimethyl-5,7-dihydroindol-4-one 1-[[(2S)-1,4-dioxan-2-yl]methyl]…

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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) 1.93 7.25 -13.66 0 4 0 40 277.364 2 ↓

Analogs

2582293
2582293

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2R)-1,4-dioxan-2-yl]methyl]-6,6-dimethyl-5,7-dihydroindol-4-one 1-[[(2R)-1,4-dioxan-2-yl]methyl]…

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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) 1.71 6.64 -13.37 0 4 0 40 263.337 2 ↓

Analogs

2582293
2582293

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S)-1,4-dioxan-2-yl]methyl]-6,6-dimethyl-5,7-dihydroindol-4-one 1-[[(2S)-1,4-dioxan-2-yl]methyl]…

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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) 1.71 6.72 -12.41 0 4 0 40 263.337 2 ↓

Parameters Provided:

ring.id = 571486
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 = 571486 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=571486&filter.purchasability=annotated

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