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Analogs

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Popular Name: (3R,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[2,1-e]imidazole (3R,7aR)-3-phenyl-2,3,5,6,7,7a-h…

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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) 1.95 6.56 -114.16 3 2 2 21 190.29 1 ↓
Mid Mid (pH 6-8) 1.95 3.92 -16.79 1 2 0 19 188.274 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[2,1-e]imidazole (3S,7aR)-3-phenyl-2,3,5,6,7,7a-h…

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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) 1.95 6.19 -115.57 3 2 2 21 190.29 1 ↓
Mid Mid (pH 6-8) 1.95 3.59 -14.94 1 2 0 19 188.274 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[2,1-e]imidazole (3R,7aS)-3-phenyl-2,3,5,6,7,7a-h…

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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) 1.95 6.19 -115.57 3 2 2 21 190.29 1 ↓
Mid Mid (pH 6-8) 1.95 3.63 -16.17 1 2 0 19 188.274 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-pyrrolo[2,1-e]imidazole (3S,7aS)-3-phenyl-2,3,5,6,7,7a-h…

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) 1.95 6.56 -114.14 3 2 2 21 190.29 1 ↓
Mid Mid (pH 6-8) 1.95 3.92 -16.79 1 2 0 19 188.274 1 ↓

Parameters Provided:

ring.id = 52807
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 = 52807 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=52807&filter.purchasability=annotated

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