UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-methyl-3-(1H-pyrazol-5-yl)isoxazol-5-amine 4-methyl-3-(1H-pyrazol-5-yl)isox…

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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) 0.34 -0.81 -8.4 3 5 0 81 164.168 1 ↓
Lo Low (pH 4.5-6) 0.34 -0.85 -29.92 4 5 1 82 165.176 1 ↓

Analogs

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Popular Name: 3-(1H-pyrazol-5-yl)isoxazol-5-amine 3-(1H-pyrazol-5-yl)isoxazol-5-amine

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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) -0.04 -1.53 -8.46 3 5 0 81 150.141 1 ↓
Lo Low (pH 4.5-6) -0.04 -1.55 -28.13 4 5 1 82 151.149 1 ↓

Analogs

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Popular Name: 4-ethyl-3-(1H-pyrazol-5-yl)isoxazol-5-amine 4-ethyl-3-(1H-pyrazol-5-yl)isoxa…

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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 -0.02 -8.14 3 5 0 81 178.195 2 ↓
Lo Low (pH 4.5-6) 0.80 -0.1 -29.91 4 5 1 82 179.203 2 ↓

Analogs

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Popular Name: 4-isobutyl-3-(1H-pyrazol-5-yl)isoxazol-5-amine 4-isobutyl-3-(1H-pyrazol-5-yl)is…

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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) 1.19 1.22 -8.08 3 5 0 81 206.249 3 ↓
Lo Low (pH 4.5-6) 1.19 0.92 -30.43 4 5 1 82 207.257 3 ↓

Parameters Provided:

ring.id = 270563
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 = 270563 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=270563&filter.purchasability=annotated

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