UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]isoindolin-5-amine 2-[[1-(1-ethylpropyl)pyrazol-3-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) 2.21 8.03 -34.13 3 4 1 48 285.415 5 ↓
Hi High (pH 8-9.5) 2.21 5.5 -7.96 2 4 0 47 284.407 5 ↓

Analogs

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Popular Name: 2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]isoindolin-5-amine 2-[[1-[(1R)-1-methylpropyl]pyraz…

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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) 1.71 7.4 -35 3 4 1 48 271.388 4 ↓
Hi High (pH 8-9.5) 1.71 4.82 -7.78 2 4 0 47 270.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]isoindolin-5-amine 2-[[1-[(1S)-1-methylpropyl]pyraz…

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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) 1.71 7.3 -34.42 3 4 1 48 271.388 4 ↓
Hi High (pH 8-9.5) 1.71 4.76 -8.19 2 4 0 47 270.38 4 ↓

Analogs

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Popular Name: 2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]isoindolin-4-amine 2-[[1-(1-ethylpropyl)pyrazol-3-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) 2.59 8.03 -34.44 3 4 1 48 285.415 5 ↓
Mid Mid (pH 6-8) 2.59 5.74 -7.73 2 4 0 47 284.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]isoindolin-4-amine 2-[[1-[(1R)-1-methylpropyl]pyraz…

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) 2.09 7.4 -35.11 3 4 1 48 271.388 4 ↓
Mid Mid (pH 6-8) 2.09 4.79 -7.74 2 4 0 47 270.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]isoindolin-4-amine 2-[[1-[(1S)-1-methylpropyl]pyraz…

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) 2.09 7.38 -35.26 3 4 1 48 271.388 4 ↓
Mid Mid (pH 6-8) 2.09 4.78 -7.72 2 4 0 47 270.38 4 ↓

Parameters Provided:

ring.id = 515568
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 = 515568 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=515568&filter.purchasability=annotated

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