UCSF
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Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-1-thiazol-5-yl-methanamine N-[[(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) 0.30 1.82 -44.27 2 4 1 48 215.298 4 ↓
Mid Mid (pH 6-8) 0.30 0.4 -6.83 1 4 0 43 214.29 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-1-thiazol-5-yl-methanamine N-[[(2S)-1,4-dioxan-2-yl]methyl]…

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) 0.30 1.86 -44.09 2 4 1 48 215.298 4 ↓
Mid Mid (pH 6-8) 0.30 0.5 -6.26 1 4 0 43 214.29 4 ↓

Parameters Provided:

ring.id = 154339
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 = 154339 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=154339&filter.purchasability=annotated

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