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Analogs

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Popular Name: (3aS,6aR)-4-amino-3a,6a-dimethyl-1,3-dihydropyrrolo[3,4-d]imidazole-2,6-dione (3aS,6aR)-4-amino-3a,6a-dimethyl…

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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) -1.01 -4.81 -19.59 4 6 0 97 182.183 0 ↓
Mid Mid (pH 6-8) -1.01 -3.7 -45.21 5 6 1 98 183.191 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-4-amino-3a,6a-dimethyl-1,3-dihydropyrrolo[3,4-d]imidazole-2,6-dione (3aR,6aR)-4-amino-3a,6a-dimethyl…

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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) -1.01 -5.38 -15.19 4 6 0 97 182.183 0 ↓
Mid Mid (pH 6-8) -1.01 -4.26 -44.61 5 6 1 98 183.191 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aS)-4-amino-3a,6a-dimethyl-1,3-dihydropyrrolo[3,4-d]imidazole-2,6-dione (3aS,6aS)-4-amino-3a,6a-dimethyl…

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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) -1.01 -5.38 -15.19 4 6 0 97 182.183 0 ↓
Mid Mid (pH 6-8) -1.01 -4.26 -44.63 5 6 1 98 183.191 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aS)-4-amino-3a,6a-dimethyl-1,3-dihydropyrrolo[3,4-d]imidazole-2,6-dione (3aR,6aS)-4-amino-3a,6a-dimethyl…

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) -1.01 -4.81 -19.6 4 6 0 97 182.183 0 ↓
Mid Mid (pH 6-8) -1.01 -3.7 -45.23 5 6 1 98 183.191 0 ↓

Parameters Provided:

ring.id = 66762
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 = 66762 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=66762&filter.purchasability=annotated

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