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Analogs

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Popular Name: N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-pyrimidin-4-yl-methanamine N-[[(3S)-1,1-dioxothiolan-3-yl]m…

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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) -0.29 1.92 -67.1 2 5 1 77 242.324 4 ↓
Mid Mid (pH 6-8) -0.29 0.55 -16.56 1 5 0 72 241.316 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-pyrimidin-4-yl-methanamine N-[[(3R)-1,1-dioxothiolan-3-yl]m…

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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) -0.29 1.92 -66.56 2 5 1 77 242.324 4 ↓
Mid Mid (pH 6-8) -0.29 0.61 -15.49 1 5 0 72 241.316 4 ↓

Analogs

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Popular Name: N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(2-methylpyrimidin-4-yl)methanamine N-[[(3S)-1,1-dioxothiolan-3-yl]m…

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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) -0.20 1.88 -67.32 2 5 1 77 256.351 4 ↓
Mid Mid (pH 6-8) -0.20 0.51 -16.84 1 5 0 72 255.343 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(2-methylpyrimidin-4-yl)methanamine N-[[(3R)-1,1-dioxothiolan-3-yl]m…

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) -0.20 1.88 -66.76 2 5 1 77 256.351 4 ↓
Mid Mid (pH 6-8) -0.20 0.57 -15.83 1 5 0 72 255.343 4 ↓

Parameters Provided:

ring.id = 154633
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 = 154633 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=154633&filter.purchasability=annotated

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