UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(5-amino-2-chloro-phenyl)methyl]-4H-isoquinoline-1,3-dione 2-[(5-amino-2-chloro-phenyl)meth…

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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) 1.30 6.64 -9.49 2 4 0 63 300.745 2 ↓

Analogs

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Popular Name: 2-[(3-aminophenyl)methyl]-4H-isoquinoline-1,3-dione 2-[(3-aminophenyl)methyl]-4H-iso…

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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) 0.67 6.26 -9.67 2 4 0 63 266.3 2 ↓

Analogs

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Popular Name: 3-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]benzonitrile 3-[(1,3-dioxo-4H-isoquinolin-2-y…

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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) 1.35 8.78 -11.02 0 4 0 61 276.295 2 ↓

Analogs

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Popular Name: 2-[(1S)-2-hydroxy-1-phenyl-ethyl]-4H-isoquinoline-1,3-dione 2-[(1S)-2-hydroxy-1-phenyl-ethyl…

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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) 1.17 7.35 -10.23 1 4 0 58 281.311 3 ↓

Analogs

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Popular Name: 2-[(1R)-2-hydroxy-1-phenyl-ethyl]-4H-isoquinoline-1,3-dione 2-[(1R)-2-hydroxy-1-phenyl-ethyl…

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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) 1.17 7.27 -10.06 1 4 0 58 281.311 3 ↓

Analogs

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Popular Name: 2-[(1S)-1-(4-aminophenyl)ethyl]-4H-isoquinoline-1,3-dione 2-[(1S)-1-(4-aminophenyl)ethyl]-…

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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) 1.25 7.03 -10.43 2 4 0 63 280.327 2 ↓

Analogs

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Popular Name: 2-[(1R)-1-(4-aminophenyl)ethyl]-4H-isoquinoline-1,3-dione 2-[(1R)-1-(4-aminophenyl)ethyl]-…

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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) 1.25 7.01 -10.37 2 4 0 63 280.327 2 ↓

Analogs

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Popular Name: 2-[(1S)-1-(3-aminophenyl)ethyl]-4H-isoquinoline-1,3-dione 2-[(1S)-1-(3-aminophenyl)ethyl]-…

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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) 1.23 7.05 -10.56 2 4 0 63 280.327 2 ↓

Analogs

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Popular Name: 2-[(1R)-1-(3-aminophenyl)ethyl]-4H-isoquinoline-1,3-dione 2-[(1R)-1-(3-aminophenyl)ethyl]-…

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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) 1.23 7.02 -10.47 2 4 0 63 280.327 2 ↓

Analogs

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Popular Name: 2-[(1S)-1-(2-aminophenyl)ethyl]-4H-isoquinoline-1,3-dione 2-[(1S)-1-(2-aminophenyl)ethyl]-…

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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) 1.61 6.86 -8.59 2 4 0 63 280.327 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(2-aminophenyl)ethyl]-4H-isoquinoline-1,3-dione 2-[(1R)-1-(2-aminophenyl)ethyl]-…

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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) 1.61 6.86 -8.58 2 4 0 63 280.327 2 ↓

Parameters Provided:

ring.id = 124266
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 = 124266 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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