UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-hydroxy-4-(pentyliminomethyl)-2-[3-(trifluoromethyl)phenyl]-isoquinolin-1-one 3-hydroxy-4-(pentyliminomethyl)-…

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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) 5.23 12.1 -15.93 1 4 0 51 402.416 7 ↓

Analogs

38581970
38581970
46341384
46341384
24068834
24068834

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Popular Name: (4S)-2-(3,4-dimethoxyphenyl)-4-[(E)-[(1R)-1-methylpropyl]iminomethyl]-4H-isoquinoline-1,3-dione (4S)-2-(3,4-dimethoxyphenyl)-4-[…

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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) 3.27 9.6 -18.04 1 6 0 70 380.444 6 ↓

Analogs

46341384
46341384
38581969
38581969
24068834
24068834

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-(3,4-dimethoxyphenyl)-4-[(E)-[(1S)-1-methylpropyl]iminomethyl]-4H-isoquinoline-1,3-dione (4S)-2-(3,4-dimethoxyphenyl)-4-[…

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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) 3.27 9.61 -18.37 1 6 0 70 380.444 6 ↓

Analogs

46341384
46341384
24069437
24069437
24068834
24068834

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Popular Name: (4S)-2-(3,4-dimethoxyphenyl)-4-[(E)-propyliminomethyl]-4H-isoquinoline-1,3-dione (4S)-2-(3,4-dimethoxyphenyl)-4-[…

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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) 2.94 8.75 -18.66 1 6 0 70 366.417 6 ↓

Analogs

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Popular Name: N'-[(E)-[2-(2-chlorophenyl)-1,3-dioxo-4-isoquinolylidene]methyl]-4-hydroxy-butanehydrazide N'-[(E)-[2-(2-chlorophenyl)-1,3-…

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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) 2.04 6.19 -23.68 3 7 0 100 399.834 6 ↓

Parameters Provided:

ring.id = 3064
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 = 3064 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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