UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl methyl

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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) 1.55 -2.84 -13.77 1 8 0 93 405.457 3 ↓

Analogs

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Popular Name: 3-[[3-(2-fluorophenyl)-5-oxo-1-thioxo-thiazolo[3,4-a]quinazolin-4-yl]methyl]-4-methoxy-benzaldehyde 3-[[3-(2-fluorophenyl)-5-oxo-1-t…

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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) 5.36 13.43 -16.04 0 5 0 53 476.554 5 ↓

Analogs

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Popular Name: N-(m-tolyl)-2-(5-oxo-3-phenyl-1-thioxo-thiazolo[3,4-a]quinazolin-4-yl)acetamide N-(m-tolyl)-2-(5-oxo-3-phenyl-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) 5.10 13.47 -16.04 1 5 0 56 457.58 4 ↓

Analogs

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Popular Name: 4-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-thioxo-thiazolo[3,4-a]quinazolin-5-one 4-[(2-fluorophenyl)methyl]-3-(2-…

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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) 5.59 13.8 -13.27 0 4 0 36 448.544 4 ↓

Analogs

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Popular Name: 4-[(2,5-dimethylphenyl)methyl]-3-(2-methoxyphenyl)-1-thioxo-thiazolo[3,4-a]quinazolin-5-one 4-[(2,5-dimethylphenyl)methyl]-3…

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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) 6.30 14.84 -13.03 0 4 0 36 458.608 4 ↓

Analogs

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Popular Name: 4-[(2-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-thioxo-thiazolo[3,4-a]quinazolin-5-one 4-[(2-chlorophenyl)methyl]-3-(2-…

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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) 6.10 14.17 -12.41 0 4 0 36 464.999 4 ↓

Analogs

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Popular Name: 2-[3-(2-methoxyphenyl)-5-oxo-1-thioxo-thiazolo[3,4-a]quinazolin-4-yl]-N,N-dipropyl-acetamide 2-[3-(2-methoxyphenyl)-5-oxo-1-t…

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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) 4.99 13.55 -17.71 0 6 0 56 481.643 8 ↓

Parameters Provided:

ring.id = 246957
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 = 246957 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=246957&filter.purchasability=annotated

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