UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[[[(1S)-1-(3-thienyl)ethyl]amino]methyl]quinolin-2-ol 3-[[[(1S)-1-(3-thienyl)ethyl]ami…

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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) 2.19 6.85 -41.85 3 3 1 49 285.392 4 ↓
Hi High (pH 8-9.5) 2.19 5.66 -9.16 2 3 0 45 284.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[(1R)-1-(3-thienyl)ethyl]amino]methyl]quinolin-2-ol 3-[[[(1R)-1-(3-thienyl)ethyl]ami…

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) 2.19 6.85 -41.06 3 3 1 49 285.392 4 ↓
Hi High (pH 8-9.5) 2.19 5.72 -8.53 2 3 0 45 284.384 4 ↓

Analogs

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Popular Name: 7-fluoro-3-[[[(1R)-1-methylpropyl]-(3-thienylmethyl)amino]methyl]-1H-quinolin-2-one 7-fluoro-3-[[[(1R)-1-methylpropy…

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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) 3.23 9.93 -43.25 2 3 1 37 345.463 6 ↓
Hi High (pH 8-9.5) 3.23 8.13 -9.64 1 3 0 36 344.455 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-fluoro-3-[[[(1S)-1-methylpropyl]-(3-thienylmethyl)amino]methyl]-1H-quinolin-2-one 7-fluoro-3-[[[(1S)-1-methylpropy…

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) 3.23 9.49 -38.08 2 3 1 37 345.463 6 ↓
Hi High (pH 8-9.5) 3.23 7.84 -9.87 1 3 0 36 344.455 6 ↓

Parameters Provided:

ring.id = 211798
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 = 211798 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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