UCSF
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Analogs

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Popular Name: 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine 2-(1,1-dioxo-1,2-thiazolidin-2-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) -0.34 0.9 -44.86 2 5 1 63 249.356 5 ↓
Hi High (pH 8-9.5) -0.34 -0.5 -13.36 1 5 0 59 248.348 5 ↓

Analogs

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Popular Name: 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine 2-(1,1-dioxo-1,2-thiazolidin-2-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) -0.34 0.89 -46.66 2 5 1 63 249.356 5 ↓
Hi High (pH 8-9.5) -0.34 -0.44 -13.92 1 5 0 59 248.348 5 ↓

Analogs

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Popular Name: (1S)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[2-(1,1-dioxo-1,2-thiazol…

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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) 0.34 1.67 -43.4 2 5 1 63 263.383 5 ↓
Hi High (pH 8-9.5) 0.34 0.4 -12.68 1 5 0 59 262.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[2-(1,1-dioxo-1,2-thiazol…

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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) 0.34 1.38 -44.76 2 5 1 63 263.383 5 ↓
Hi High (pH 8-9.5) 0.34 0.18 -13.34 1 5 0 59 262.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[2-(1,1-dioxo-1,2-thiazol…

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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) 0.34 1.41 -43.02 2 5 1 63 263.383 5 ↓
Hi High (pH 8-9.5) 0.34 0.16 -13.15 1 5 0 59 262.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[2-(1,1-dioxo-1,2-thiazol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.34 1.63 -45.39 2 5 1 63 263.383 5 ↓
Hi High (pH 8-9.5) 0.34 0.74 -12.96 1 5 0 59 262.375 5 ↓

Parameters Provided:

ring.id = 74729
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 = 74729 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74729&filter.purchasability=annotated

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