UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4Z)-4-[(4-hydroxyphenyl)methylene]-3-methyl-isoxazol-5-one (4Z)-4-[(4-hydroxyphenyl)methyle…

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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) 1.14 4.08 -17.77 1 4 0 63 203.197 1 ↓

Analogs

34550123
34550123
32209
32209
5870291
5870291

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Popular Name: (4Z)-4-[(4-isopropylphenyl)methylene]-3-phenyl-isoxazol-5-one (4Z)-4-[(4-isopropylphenyl)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) 4.58 4.22 -10.56 0 3 0 43 291.35 3 ↓

Analogs

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Popular Name: 4-[(5-butyl-2-thienyl)methylene]-3-phenyl-5(4H)-isoxazolone 4-[(5-butyl-2-thienyl)methylene]…

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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) 4.82 11.53 -10.72 0 3 0 43 311.406 5 ↓

Analogs

15993890
15993890

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Popular Name: 4-[(2,5-dimethoxyphenyl)methylene]-3-methyl-isoxazol-5-one 4-[(2,5-dimethoxyphenyl)methylen…

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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) 1.66 5.65 -10.22 0 5 0 62 247.25 3 ↓

Analogs

34926732
34926732

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Popular Name: 3-methyl-4-[(3,4,5-trimethoxyphenyl)methylene]isoxazol-5-one 3-methyl-4-[(3,4,5-trimethoxyphe…

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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) 1.25 4.1 -17.31 0 6 0 70 277.276 4 ↓

Analogs

4526335
4526335

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Popular Name: (4Z)-3-(4-chlorophenyl)-4-[(2,4-dihydroxyphenyl)methylene]isoxazol-5-one (4Z)-3-(4-chlorophenyl)-4-[(2,4-…

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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) 3.18 4.57 -12.19 2 5 0 84 315.712 2 ↓

Parameters Provided:

ring.id = 40626
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 = 40626 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=40626&filter.purchasability=annotated

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