UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[1-[(1-ethylpyrazol-4-yl)methyl]triazol-4-yl]-2,2,2-trifluoro-ethanone 1-[1-[(1-ethylpyrazol-4-yl)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) 0.89 4.36 -12.99 0 6 0 66 273.218 5 ↓

Analogs

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Popular Name: 2,2,2-trifluoro-1-[1-[(1-methylpyrazol-4-yl)methyl]triazol-4-yl]ethanone 2,2,2-trifluoro-1-[1-[(1-methylp…

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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) 0.51 3.62 -13.29 0 6 0 66 259.191 4 ↓

Analogs

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Popular Name: 2-[1-[(1-methylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-amine 2-[1-[(1-methylpyrazol-4-yl)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) 0.25 1.86 -55.95 3 6 1 76 221.288 3 ↓
Hi High (pH 8-9.5) 0.25 1.6 -12.34 2 6 0 75 220.28 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(1-ethylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-amine 2-[1-[(1-ethylpyrazol-4-yl)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) 0.63 2.7 -52.17 3 6 1 76 235.315 4 ↓
Hi High (pH 8-9.5) 0.63 2.46 -13.33 2 6 0 75 234.307 4 ↓

Parameters Provided:

ring.id = 103922
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 = 103922 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=103922&filter.purchasability=annotated

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