UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 0.86 7.01 -30.51 2 4 1 54 259.329 4 ↓
Hi High (pH 8-9.5) 0.86 6.18 -7.55 1 4 0 49 258.321 4 ↓

Analogs

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

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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) 0.86 7.03 -32.58 2 4 1 54 259.329 4 ↓
Hi High (pH 8-9.5) 0.86 6.21 -7.77 1 4 0 49 258.321 4 ↓

Analogs

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

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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) 1.24 7.81 -29.55 2 4 1 54 273.356 5 ↓
Hi High (pH 8-9.5) 1.24 7.09 -7.37 1 4 0 49 272.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.24 8.03 -31.31 2 4 1 54 273.356 5 ↓
Hi High (pH 8-9.5) 1.24 7.11 -7.53 1 4 0 49 272.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.74 8.56 -29.79 2 4 1 54 287.383 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.74 8.78 -31.69 2 4 1 54 287.383 6 ↓

Parameters Provided:

ring.id = 269997
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 = 269997 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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