UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoro-ethanone 1-[1-[(1-butyltetrazol-5-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) 1.06 4.13 -21.4 0 8 0 91 303.248 7 ↓

Analogs

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Popular Name: 2,2,2-trifluoro-1-[1-[(1-propyltetrazol-5-yl)methyl]triazol-4-yl]ethanone 2,2,2-trifluoro-1-[1-[(1-propylt…

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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) 0.50 3.35 -21.25 0 8 0 91 289.221 6 ↓

Analogs

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Popular Name: 2-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]propan-2-amine 2-[1-[(1-butyltetrazol-5-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) 0.80 2.45 -58.99 3 8 1 102 265.345 6 ↓
Hi High (pH 8-9.5) 0.80 2.19 -14.46 2 8 0 100 264.337 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(1-propyltetrazol-5-yl)methyl]triazol-4-yl]propan-2-amine 2-[1-[(1-propyltetrazol-5-yl)met…

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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) 0.24 1.66 -58.98 3 8 1 102 251.318 5 ↓
Hi High (pH 8-9.5) 0.24 1.41 -14.42 2 8 0 100 250.31 5 ↓

Parameters Provided:

ring.id = 103853
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 = 103853 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=103853&filter.purchasability=annotated

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