UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(1S)-1-methyl-2-morpholino-ethyl]isoindolin-4-amine 2-[(1S)-1-methyl-2-morpholino-et…

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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) 0.97 1.45 -4.34 2 4 0 42 261.369 3 ↓
Mid Mid (pH 6-8) 0.97 3.98 -36.83 3 4 1 43 262.377 3 ↓
Lo Low (pH 4.5-6) 0.97 3.38 -37.88 3 4 1 43 262.377 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-methyl-2-morpholino-ethyl]isoindolin-4-amine 2-[(1R)-1-methyl-2-morpholino-et…

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) 0.97 1.18 -4.56 2 4 0 42 261.369 3 ↓
Mid Mid (pH 6-8) 0.97 5.39 -34.31 3 4 1 43 262.377 3 ↓
Lo Low (pH 4.5-6) 0.97 5.97 -114.57 4 4 2 44 263.385 3 ↓

Analogs

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Popular Name: 2-[(1S)-1-methyl-2-morpholino-ethyl]isoindolin-5-amine 2-[(1S)-1-methyl-2-morpholino-et…

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) 0.59 1.03 -3.83 2 4 0 42 261.369 3 ↓
Lo Low (pH 4.5-6) 0.59 5.87 -110.08 4 4 2 44 263.385 3 ↓
Lo Low (pH 4.5-6) 0.59 3.61 -35.38 3 4 1 43 262.377 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-methyl-2-morpholino-ethyl]isoindolin-5-amine 2-[(1R)-1-methyl-2-morpholino-et…

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) 0.59 1.2 -4.61 2 4 0 42 261.369 3 ↓
Lo Low (pH 4.5-6) 0.59 5.98 -113.73 4 4 2 44 263.385 3 ↓
Lo Low (pH 4.5-6) 0.59 3.83 -35.52 3 4 1 43 262.377 3 ↓

Parameters Provided:

ring.id = 572803
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 = 572803 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=572803&filter.purchasability=annotated

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