UCSF
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Analogs

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Popular Name: 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethan 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexah…

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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) 0.32 4.47 -49.74 2 5 1 55 249.338 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3,5-dimethylpyrazo 1-[(2R,3aS,6aR)-2-methyl-3,3a,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) 1.55 4.81 -62.29 2 5 1 55 263.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3,5-dimethylpyrazo 1-[(2S,3aS,6aR)-2-methyl-3,3a,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) 1.55 4.9 -47.57 2 5 1 55 263.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3,5-dimethylpyrazo 1-[(2R,3aR,6aR)-2-methyl-3,3a,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) 1.55 4.9 -46.83 2 5 1 55 263.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(3,5-dimethylpyrazo 1-[(2S,3aR,6aR)-2-methyl-3,3a,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) 1.55 5.18 -62.37 2 5 1 55 263.365 2 ↓

Parameters Provided:

ring.id = 117069
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 = 117069 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=117069&filter.purchasability=annotated

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