UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4aS,8R,8aR)-8-methyl-1-[(5-nitropyrazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aS,8R,8aR)-8-methyl-1-[(5-nitr…

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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) 2.90 10.3 -30.82 1 6 1 68 279.364 3 ↓
Hi High (pH 8-9.5) 2.90 8.24 -4.03 0 6 0 67 278.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8S,8aR)-8-methyl-1-[(5-nitropyrazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aS,8S,8aR)-8-methyl-1-[(5-nitr…

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) 2.90 10.19 -30.17 1 6 1 68 279.364 3 ↓
Hi High (pH 8-9.5) 2.90 8.37 -5.04 0 6 0 67 278.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8R,8aR)-8-methyl-1-[(5-nitropyrazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8R,8aR)-8-methyl-1-[(5-nitr…

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) 2.90 10.39 -30.03 1 6 1 68 279.364 3 ↓
Hi High (pH 8-9.5) 2.90 8.98 -3.6 0 6 0 67 278.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8S,8aR)-8-methyl-1-[(5-nitropyrazol-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8S,8aR)-8-methyl-1-[(5-nitr…

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) 2.90 8.82 -30.29 1 6 1 68 279.364 3 ↓
Hi High (pH 8-9.5) 2.90 6.64 -5.02 0 6 0 67 278.356 3 ↓

Parameters Provided:

ring.id = 297540
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 = 297540 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=297540&filter.purchasability=annotated

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