UCSF
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Analogs

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

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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) 1.16 7.68 -42.86 2 3 1 37 287.408 3 ↓
Hi High (pH 8-9.5) 1.16 6.71 -7.06 1 3 0 32 286.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.16 7.73 -42.84 2 3 1 37 287.408 3 ↓
Hi High (pH 8-9.5) 1.16 6.79 -8.91 1 3 0 32 286.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.16 7.93 -47.31 2 3 1 37 287.408 3 ↓
Hi High (pH 8-9.5) 1.16 7.2 -6.43 1 3 0 32 286.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.16 7.91 -47.65 2 3 1 37 287.408 3 ↓
Hi High (pH 8-9.5) 1.16 7.27 -7.11 1 3 0 32 286.4 3 ↓

Parameters Provided:

ring.id = 211854
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 = 211854 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=211854&filter.purchasability=annotated

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