UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

7307513
7307513
7307522
7307522

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Popular Name: (4aS,8R,8aR)-8-methyl-1-(2-thienylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aS,8R,8aR)-8-methyl-1-(2-thien…

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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) 3.61 5.94 -9.19 0 3 0 37 299.461 2 ↓

Analogs

7307513
7307513
7307522
7307522

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8S,8aR)-8-methyl-1-(2-thienylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aS,8S,8aR)-8-methyl-1-(2-thien…

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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) 3.61 5.95 -7.82 0 3 0 37 299.461 2 ↓

Analogs

7307513
7307513
7307522
7307522

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8R,8aR)-8-methyl-1-(2-thienylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8R,8aR)-8-methyl-1-(2-thien…

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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) 3.61 6.24 -7.18 0 3 0 37 299.461 2 ↓

Analogs

7307513
7307513
7307522
7307522

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8S,8aR)-8-methyl-1-(2-thienylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8S,8aR)-8-methyl-1-(2-thien…

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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) 3.61 6.07 -8.65 0 3 0 37 299.461 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8R,8aR)-1-[(5-chloro-2-thienyl)sulfonyl]-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aS,8R,8aR)-1-[(5-chloro-2-thie…

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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) 4.41 6.56 -7.05 0 3 0 37 333.906 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8S,8aR)-1-[(5-chloro-2-thienyl)sulfonyl]-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aS,8S,8aR)-1-[(5-chloro-2-thie…

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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) 4.41 6.57 -5.81 0 3 0 37 333.906 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8R,8aR)-1-[(5-chloro-2-thienyl)sulfonyl]-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8R,8aR)-1-[(5-chloro-2-thie…

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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) 4.41 6.86 -5.46 0 3 0 37 333.906 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8S,8aR)-1-[(5-chloro-2-thienyl)sulfonyl]-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8S,8aR)-1-[(5-chloro-2-thie…

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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) 4.41 6.69 -6.61 0 3 0 37 333.906 2 ↓

Analogs

37083701
37083701
37083702
37083702
32199114
32199114
32199117
32199117
8551042
8551042

Draw Identity 99% 90% 80% 70%

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

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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) 3.83 7.04 -8.06 0 3 0 37 313.488 2 ↓

Analogs

37083701
37083701
37083702
37083702
32199114
32199114
32199117
32199117
8551042
8551042

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8R,8aS)-8-methyl-1-[(5-methyl-2-thienyl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aS,8R,8aS)-8-methyl-1-[(5-meth…

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) 3.83 7.18 -8.53 0 3 0 37 313.488 2 ↓

Parameters Provided:

ring.id = 272414
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 = 272414 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=272414&filter.purchasability=annotated

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