UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4aR,8aS)-5,8-dichloro-1,2,3,4,4a,8a-hexahydroisoquinolin-7-amine (4aR,8aS)-5,8-dichloro-1,2,3,4,4…

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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) 1.62 3.66 -46.36 3 2 1 40 220.123 0 ↓
Mid Mid (pH 6-8) 1.62 2.32 -2.94 2 2 0 36 219.115 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aR)-5,8-dichloro-1,2,3,4,4a,8a-hexahydroisoquinolin-7-amine (4aR,8aR)-5,8-dichloro-1,2,3,4,4…

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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) 1.62 3.57 -41.94 3 2 1 40 220.123 0 ↓
Mid Mid (pH 6-8) 1.62 2.21 -2.69 2 2 0 36 219.115 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-5,8-dichloro-1,2,3,4,4a,8a-hexahydroisoquinolin-7-amine (4aS,8aS)-5,8-dichloro-1,2,3,4,4…

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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) 1.62 3.22 -43.96 3 2 1 40 220.123 0 ↓
Mid Mid (pH 6-8) 1.62 1.87 -2.76 2 2 0 36 219.115 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aR)-5,8-dichloro-1,2,3,4,4a,8a-hexahydroisoquinolin-7-amine (4aS,8aR)-5,8-dichloro-1,2,3,4,4…

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) 1.62 3.5 -46.14 3 2 1 40 220.123 0 ↓
Mid Mid (pH 6-8) 1.62 2.15 -2.21 2 2 0 36 219.115 0 ↓

Parameters Provided:

ring.id = 462788
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 = 462788 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=462788&filter.purchasability=annotated

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