UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4S)-4-[[(1R)-1-cyclohexylethyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4S)-4-[[(1R)-1-cyclohexylethyl]…

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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) 2.23 8.99 -45.77 2 3 1 37 287.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[[(1S)-1-cyclohexylethyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4S)-4-[[(1S)-1-cyclohexylethyl]…

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) 2.23 9.02 -46.19 2 3 1 37 287.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[[(1R)-1-cyclohexylethyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1R)-1-cyclohexylethyl]…

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) 2.23 8.9 -40.14 2 3 1 37 287.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[[(1S)-1-cyclohexylethyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1S)-1-cyclohexylethyl]…

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) 2.23 8.83 -40.29 2 3 1 37 287.427 3 ↓

Parameters Provided:

ring.id = 22357
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 = 22357 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=22357&filter.purchasability=annotated

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