UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-N-methyl-aniline 2-[[(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) 3.35 6.01 -9.49 1 4 0 49 308.447 3 ↓

Analogs

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Popular Name: 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-N-methyl-aniline 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) 3.35 6.21 -8.27 1 4 0 49 308.447 3 ↓

Analogs

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Popular Name: (4aS,8aS)-2-(2,5-dibromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-(2,5-dibromophenyl)s…

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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) 5.08 7.65 -7.12 0 3 0 37 437.197 2 ↓

Analogs

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Popular Name: (4aR,8aS)-2-(2,5-dibromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aR,8aS)-2-(2,5-dibromophenyl)s…

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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) 5.08 7.65 -6.36 0 3 0 37 437.197 2 ↓

Analogs

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Popular Name: (4aS,8aS)-2-(4-bromo-2-chloro-phenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-(4-bromo-2-chloro-ph…

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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) 4.95 7.59 -6.44 0 3 0 37 392.746 2 ↓

Analogs

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Popular Name: (4aR,8aS)-2-(4-bromo-2-chloro-phenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aR,8aS)-2-(4-bromo-2-chloro-ph…

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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) 4.95 7.53 -6.08 0 3 0 37 392.746 2 ↓

Analogs

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Popular Name: (4aS,8aS)-2-(4-bromo-3-methyl-phenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-(4-bromo-3-methyl-ph…

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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) 4.72 7.96 -7.27 0 3 0 37 372.328 2 ↓

Analogs

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Popular Name: (4aR,8aS)-2-(4-bromo-3-methyl-phenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aR,8aS)-2-(4-bromo-3-methyl-ph…

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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) 4.72 7.94 -6.48 0 3 0 37 372.328 2 ↓

Analogs

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Popular Name: (4aS,8aS)-2-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-(2-bromophenyl)sulfo…

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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) 4.30 7.02 -8.44 0 3 0 37 358.301 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-2-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aR,8aS)-2-(2-bromophenyl)sulfo…

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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) 4.30 7.02 -7.74 0 3 0 37 358.301 2 ↓

Parameters Provided:

ring.id = 14059
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 = 14059 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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