UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-3-[(1R,3E)-3-benzylidene-2-oxo-cyclohexyl]-1-[(2-chlorophenyl)methyl]-3-hydroxy-indolin-2-one (3S)-3-[(1R,3E)-3-benzylidene-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) 5.34 13.85 -16.16 1 4 0 58 457.957 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(1S,3E)-3-benzylidene-2-oxo-cyclohexyl]-1-[(2-chlorophenyl)methyl]-3-hydroxy-indolin-2-one (3S)-3-[(1S,3E)-3-benzylidene-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 5.34 12.55 -9.63 1 4 0 58 457.957 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(1R,3E)-3-benzylidene-2-oxo-cyclohexyl]-1-[(2-chlorophenyl)methyl]-3-hydroxy-indolin-2-one (3R)-3-[(1R,3E)-3-benzylidene-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 5.34 12.55 -8.83 1 4 0 58 457.957 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(1S,3E)-3-benzylidene-2-oxo-cyclohexyl]-1-[(2-chlorophenyl)methyl]-3-hydroxy-indolin-2-one (3R)-3-[(1S,3E)-3-benzylidene-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 5.34 13.89 -15.44 1 4 0 58 457.957 4 ↓

Parameters Provided:

ring.id = 399460
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 = 399460 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=399460&filter.purchasability=annotated

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