UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-isopropoxy-3-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]-1,3,4-thiadiazole-2-thione 5-isopropoxy-3-[[methyl-[(2-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) 1.61 3.98 -7.21 0 5 0 43 330.504 6 ↓
Lo Low (pH 4.5-6) 1.61 6.57 -35.51 1 5 1 44 331.512 6 ↓
Lo Low (pH 4.5-6) 1.61 4.46 -30.68 1 5 1 44 331.512 6 ↓

Analogs

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Popular Name: 3-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione 3-[[methyl-[(2-methylthiazol-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) 1.41 4.95 -8.68 0 4 0 34 318.518 5 ↓
Lo Low (pH 4.5-6) 1.41 7.44 -35.17 1 4 1 35 319.526 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]-1,3,4-thiadiazole-2-thione 5-methyl-3-[[methyl-[(2-methylth…

Find On: PubMed — Wikipedia — Google

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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) 0.40 4.6 -10.7 0 4 0 34 286.451 4 ↓
Lo Low (pH 4.5-6) 0.40 7.1 -35.97 1 4 1 35 287.459 4 ↓

Parameters Provided:

ring.id = 298125
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 = 298125 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=298125&filter.purchasability=annotated

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