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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]sulfonyl]-N-methyl-pyridin-2-amine 5-[[(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) 2.55 4.54 -9.03 1 5 0 62 309.435 3 ↓

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]sulfonyl]-N-methyl-pyridin-2-amine 5-[[(4aS,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) 2.55 4.33 -9.9 1 5 0 62 309.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methyl-pyridin-2-amine 3-[[(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) 2.33 5.46 -8.73 1 5 0 62 309.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-methyl-pyridin-2-amine 3-[[(4aS,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) 2.33 5.2 -10.28 1 5 0 62 309.435 3 ↓

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]sulfonyl]pyridin-2-amine 5-[[(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) 2.18 3.63 -9.09 2 5 0 76 295.408 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]sulfonyl]pyridin-2-amine 5-[[(4aS,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) 2.18 3.42 -9.91 2 5 0 76 295.408 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-2-amine 3-[[(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) 1.96 4.06 -8.27 2 5 0 76 295.408 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-2-amine 3-[[(4aS,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) 1.96 4.03 -10.06 2 5 0 76 295.408 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-bromo-pyridin-2-amine 3-[[(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) 2.92 4.66 -6.78 2 5 0 76 374.304 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-bromo-pyridin-2-amine 3-[[(4aS,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) 2.92 4.6 -8.57 2 5 0 76 374.304 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-2-amine 5-[[(4R,4aR,8aS)-4-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) 2.65 3.87 -8.94 2 5 0 76 309.435 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]pyridin-2-amine 5-[[(4S,4aR,8aS)-4-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) 2.65 4.1 -9.07 2 5 0 76 309.435 2 ↓

Analogs

36796953
36796953
36796954
36796954
44244334
44244334
44244336
44244336
44244382
44244382

Draw Identity 99% 90% 80% 70%

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

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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) 2.59 5.21 -8.87 0 4 0 50 294.42 2 ↓

Analogs

36796953
36796953
36796954
36796954
44244334
44244334
44244336
44244336
44244382
44244382

Draw Identity 99% 90% 80% 70%

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

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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) 2.59 5.4 -8.7 0 4 0 50 294.42 2 ↓

Analogs

36796953
36796953
36796954
36796954

Draw Identity 99% 90% 80% 70%

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

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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) 2.59 5.29 -7.68 0 4 0 50 294.42 2 ↓

Analogs

36796953
36796953
36796954
36796954

Draw Identity 99% 90% 80% 70%

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

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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) 2.59 5.24 -8.56 0 4 0 50 294.42 2 ↓

Parameters Provided:

ring.id = 14069
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 = 14069 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14069&filter.purchasability=annotated

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