UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-methyl-4-(thiazol-2-ylmethyl)-1,2,4-triazole-3-thiol 5-methyl-4-(thiazol-2-ylmethyl)-…

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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) -0.21 4.96 -16.98 1 4 0 47 212.303 2 ↓
Mid Mid (pH 6-8) 0.52 5.11 -52.24 0 4 -1 44 211.295 2 ↓

Analogs

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Popular Name: 5-ethyl-4-(thiazol-2-ylmethyl)-1,2,4-triazole-3-thiol 5-ethyl-4-(thiazol-2-ylmethyl)-1…

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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) 0.36 5.82 -16.36 1 4 0 47 226.33 3 ↓
Mid Mid (pH 6-8) 1.09 5.71 -51.95 0 4 -1 44 225.322 3 ↓

Analogs

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Popular Name: 5-isopropyl-4-(thiazol-2-ylmethyl)-1,2,4-triazole-3-thiol 5-isopropyl-4-(thiazol-2-ylmethy…

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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) 0.85 6.24 -9.43 1 4 0 47 240.357 3 ↓
Mid Mid (pH 6-8) 1.58 6.16 -52.38 0 4 -1 44 239.349 3 ↓

Analogs

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Popular Name: 5-methyl-4-[(4-methylthiazol-2-yl)methyl]-1,2,4-triazole-3-thiol 5-methyl-4-[(4-methylthiazol-2-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) 0.01 5.61 -10.78 1 4 0 47 226.33 2 ↓
Mid Mid (pH 6-8) 0.74 5.71 -43.77 0 4 -1 44 225.322 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-4-[(4-methylthiazol-2-yl)methyl]-1,2,4-triazole-3-thiol 5-ethyl-4-[(4-methylthiazol-2-yl…

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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) 0.59 6.43 -16.4 1 4 0 47 240.357 3 ↓
Mid Mid (pH 6-8) 1.31 6.32 -52.41 0 4 -1 44 239.349 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-isopropyl-4-[(4-methylthiazol-2-yl)methyl]-1,2,4-triazole-3-thiol 5-isopropyl-4-[(4-methylthiazol-…

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) 1.07 6.81 -9.39 1 4 0 47 254.384 3 ↓
Mid Mid (pH 6-8) 1.80 6.77 -44.02 0 4 -1 44 253.376 3 ↓

Parameters Provided:

ring.id = 580824
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 = 580824 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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