UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[[(1S)-1-(2-thienyl)propyl]amino]-2H-isoquinolin-1-one 3-[[(1S)-1-(2-thienyl)propyl]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) 4.06 8.21 -8.02 2 3 0 45 284.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R)-1-(2-thienyl)propyl]amino]-2H-isoquinolin-1-one 3-[[(1R)-1-(2-thienyl)propyl]ami…

Find On: PubMed — Wikipedia — Google

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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) 4.06 8.21 -8.03 2 3 0 45 284.384 4 ↓

Analogs

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Popular Name: 3-[[(1S)-1-(2-thienyl)butyl]amino]-2H-isoquinolin-1-one 3-[[(1S)-1-(2-thienyl)butyl]amin…

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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) 4.62 8.93 -9.21 2 3 0 45 298.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R)-1-(2-thienyl)butyl]amino]-2H-isoquinolin-1-one 3-[[(1R)-1-(2-thienyl)butyl]amin…

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) 4.62 8.95 -9.18 2 3 0 45 298.411 5 ↓

Analogs

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Popular Name: 3-[(5-bromo-2-thienyl)methylamino]-2H-isoquinolin-1-one 3-[(5-bromo-2-thienyl)methylamin…

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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) 3.93 7.21 -9.1 2 3 0 45 335.226 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S)-2-methyl-1-(2-thienyl)propyl]amino]-2H-isoquinolin-1-one 3-[[(1S)-2-methyl-1-(2-thienyl)p…

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) 4.30 8.65 -7.7 2 3 0 45 298.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R)-2-methyl-1-(2-thienyl)propyl]amino]-2H-isoquinolin-1-one 3-[[(1R)-2-methyl-1-(2-thienyl)p…

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) 4.30 8.65 -7.71 2 3 0 45 298.411 4 ↓

Parameters Provided:

ring.id = 580035
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 = 580035 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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