UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.42 10.62 -9.84 1 4 0 37 266.414 2 ↓
Hi High (pH 8-9.5) 3.15 9.86 -46.36 0 4 -1 34 265.406 2 ↓
Mid Mid (pH 6-8) 3.15 10.03 -41.31 1 4 0 35 266.414 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.42 9.37 -9.54 1 4 0 37 266.414 2 ↓
Hi High (pH 8-9.5) 3.15 9.58 -45.47 0 4 -1 34 265.406 2 ↓
Mid Mid (pH 6-8) 3.15 10.69 -41.19 1 4 0 35 266.414 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.04 9.82 -9.98 1 4 0 37 252.387 1 ↓
Hi High (pH 8-9.5) 2.77 9.04 -46.5 0 4 -1 34 251.379 1 ↓
Mid Mid (pH 6-8) 2.77 9.12 -40.78 1 4 0 35 252.387 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.04 8.61 -9.72 1 4 0 37 252.387 1 ↓
Hi High (pH 8-9.5) 2.77 8.57 -45.95 0 4 -1 34 251.379 1 ↓
Mid Mid (pH 6-8) 2.77 9.79 -40.75 1 4 0 35 252.387 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.78 10.79 -8.76 1 4 0 37 280.441 2 ↓
Hi High (pH 8-9.5) 3.51 10.29 -45.93 0 4 -1 34 279.433 2 ↓
Mid Mid (pH 6-8) 3.51 10.31 -39.22 1 4 0 35 280.441 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.78 9.63 -8.66 1 4 0 37 280.441 2 ↓
Hi High (pH 8-9.5) 3.51 9.64 -44.8 0 4 -1 34 279.433 2 ↓
Mid Mid (pH 6-8) 3.51 10.98 -39.19 1 4 0 35 280.441 2 ↓

Parameters Provided:

ring.id = 114665
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 = 114665 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=114665&filter.purchasability=annotated

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