UCSF
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Popular Name: 5-isopropoxy-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-thiadiazole-2-thione 5-isopropoxy-3-[[methyl-[(1-meth…

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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) 1.10 3.66 -8.87 0 6 0 48 313.452 6 ↓
Lo Low (pH 4.5-6) 1.10 6.24 -41.52 1 6 1 49 314.46 6 ↓
Lo Low (pH 4.5-6) 1.10 4.15 -33.99 1 6 1 49 314.46 6 ↓

Analogs

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Popular Name: 3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione 3-[[methyl-[(1-methylpyrazol-4-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) 0.90 4.66 -10.26 0 5 0 39 301.466 5 ↓
Lo Low (pH 4.5-6) 0.90 7.1 -41.06 1 5 1 40 302.474 5 ↓

Parameters Provided:

ring.id = 297757
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 = 297757 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=297757&filter.purchasability=annotated

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