UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(2R,4aS,8aR)-decalin-2-yl]quinolin-5-amine N-[(2R,4aS,8aR)-decalin-2-yl]qui…

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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) 5.54 9.13 -6.01 1 2 0 25 280.415 2 ↓
Mid Mid (pH 6-8) 5.54 9.56 -29.07 2 2 1 26 281.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aS,8aR)-decalin-2-yl]quinolin-5-amine N-[(2S,4aS,8aR)-decalin-2-yl]qui…

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) 5.54 9.12 -6.01 1 2 0 25 280.415 2 ↓
Mid Mid (pH 6-8) 5.54 9.55 -29.06 2 2 1 26 281.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,4aR,8aR)-decalin-2-yl]quinolin-5-amine N-[(2R,4aR,8aR)-decalin-2-yl]qui…

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) 5.54 9.49 -5.98 1 2 0 25 280.415 2 ↓
Mid Mid (pH 6-8) 5.54 9.91 -28.92 2 2 1 26 281.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aR,8aR)-decalin-2-yl]quinolin-5-amine N-[(2S,4aR,8aR)-decalin-2-yl]qui…

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) 5.54 9.79 -5.91 1 2 0 25 280.415 2 ↓
Mid Mid (pH 6-8) 5.54 10.21 -28.8 2 2 1 26 281.423 2 ↓

Parameters Provided:

ring.id = 546559
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 = 546559 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=546559&filter.purchasability=annotated

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