UCSF
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Analogs

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Popular Name: 3-[1-[[methyl(propyl)amino]methyl]-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-5-thioxo-1,2,4-triazol-3-yl 3-[1-[[methyl(propyl)amino]methy…

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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) 0.07 7.69 -43.82 3 7 1 80 342.489 9 ↓
Hi High (pH 8-9.5) 0.07 5.22 -17.14 2 7 0 78 341.481 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[1-[[methyl(propyl)amino]methyl]-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-5-thioxo-1,2,4-triazol-3-yl 3-[1-[[methyl(propyl)amino]methy…

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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) 0.07 7.49 -41.07 3 7 1 80 342.489 9 ↓
Hi High (pH 8-9.5) 0.07 5.16 -13.36 2 7 0 78 341.481 9 ↓

Parameters Provided:

ring.id = 263350
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 = 263350 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=263350&filter.purchasability=annotated

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