UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-bromo-3-[(3-chloro-4-methylphenyl)imino]-1H-indol-2-one 5-bromo-3-[(3-chloro-4-methylphe…

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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) 5.08 6.56 -9.06 1 3 0 45 349.615 1 ↓
Ref Reference (pH 7) 5.08 6.85 -8.43 1 3 0 45 349.615 1 ↓
Hi High (pH 8-9.5) 5.54 5.08 -41.07 0 3 -1 48 348.607 1 ↓

Analogs

39379294
39379294
38250189
38250189

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Popular Name: (3Z)-1-[(dipropylamino)methyl]-3-(p-tolylimino)indolin-2-one (3Z)-1-[(dipropylamino)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) 5.53 10.22 -10.03 0 4 0 38 349.478 7 ↓

Analogs

39379294
39379294

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Popular Name: (3Z)-3-(3,4-dimethylphenyl)imino-1-[(dipropylamino)methyl]indolin-2-one (3Z)-3-(3,4-dimethylphenyl)imino…

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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) 5.91 10.85 -9.39 0 4 0 38 363.505 7 ↓

Analogs

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Popular Name: 3-[(3-methylphenyl)imino]-1-(2-propynyl)-1H-indol-2-one 3-[(3-methylphenyl)imino]-1-(2-p…

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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) 3.89 8.99 -12.73 0 3 0 34 274.323 2 ↓
Ref Reference (pH 7) 3.89 9.28 -11.1 0 3 0 34 274.323 2 ↓

Analogs

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Popular Name: 3-[(4-ethoxyphenyl)imino]-1,3-dihydro-2H-indol-2-one 3-[(4-ethoxyphenyl)imino]-1,3-di…

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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) 3.67 5.07 -10.28 1 4 0 54 266.3 3 ↓
Ref Reference (pH 7) 3.67 5.38 -9.73 1 4 0 54 266.3 3 ↓
Hi High (pH 8-9.5) 4.13 3.61 -47.78 0 4 -1 58 265.292 3 ↓

Parameters Provided:

ring.id = 42029
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 = 42029 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=42029&filter.purchasability=annotated

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