UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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 12.1 -35.85 1 4 1 27 281.449 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 11.88 -35.71 1 4 1 27 281.449 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 12.27 -35.44 1 4 1 27 281.449 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 10.87 -34.64 1 4 1 27 281.449 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-propyl-4H-1,2,4-triazole-3-thio 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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) 2.80 11.42 -34.49 2 4 1 38 295.476 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-propyl-4H-1,2,4-triazole-3-thio 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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) 2.80 11.54 -34.28 2 4 1 38 295.476 4 ↓

Parameters Provided:

ring.id = 164603
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 = 164603 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=164603&filter.purchasability=annotated

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