UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 0.28 6.98 -47.82 2 4 1 50 282.367 3 ↓
Hi High (pH 8-9.5) 0.28 6.01 -8.62 1 4 0 45 281.359 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.28 7.03 -47.68 2 4 1 50 282.367 3 ↓
Hi High (pH 8-9.5) 0.28 6.1 -11.1 1 4 0 45 281.359 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.28 7.25 -52.32 2 4 1 50 282.367 3 ↓
Hi High (pH 8-9.5) 0.28 6.57 -8.26 1 4 0 45 281.359 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 0.28 7.21 -52.76 2 4 1 50 282.367 3 ↓
Hi High (pH 8-9.5) 0.28 6.61 -9.12 1 4 0 45 281.359 3 ↓

Analogs

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Popular Name: (4R)-1-methyl-4-(4-pyridylmethylamino)-3,4-dihydroquinolin-2-one (4R)-1-methyl-4-(4-pyridylmethyl…

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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) -0.28 6.43 -51.38 2 4 1 50 268.34 3 ↓
Hi High (pH 8-9.5) -0.28 5.24 -9.45 1 4 0 45 267.332 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-methyl-4-(4-pyridylmethylamino)-3,4-dihydroquinolin-2-one (4S)-1-methyl-4-(4-pyridylmethyl…

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) -0.28 6.63 -55.94 2 4 1 50 268.34 3 ↓
Hi High (pH 8-9.5) -0.28 5.26 -8.84 1 4 0 45 267.332 3 ↓

Parameters Provided:

ring.id = 548806
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 = 548806 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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