UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14247166
14247166

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-2-(3,5-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-yl-methanone [(3R)-2-(3,5-dichlorophenyl)sulf…

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) 3.67 9.34 -12.17 0 5 0 58 439.364 3 ↓

Analogs

14247165
14247165

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-2-(3,5-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-yl-methanone [(3S)-2-(3,5-dichlorophenyl)sulf…

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) 3.67 10.32 -9.44 0 5 0 58 439.364 3 ↓

Analogs

14254875
14254875
25454213
25454213
25454216
25454216
33811599
33811599
33811600
33811600

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-2-(2,5-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-yl-methanone [(3R)-2-(2,5-dichlorophenyl)sulf…

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) 3.67 9.35 -11.3 0 5 0 58 439.364 3 ↓

Analogs

25454213
25454213
25454216
25454216
33811599
33811599
33811600
33811600
14254872
14254872

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-2-(2,5-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-yl-methanone [(3S)-2-(2,5-dichlorophenyl)sulf…

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) 3.67 9.85 -16.11 0 5 0 58 439.364 3 ↓

Analogs

14254881
14254881

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-2-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-y [(3R)-2-[4-chloro-2-(trifluorome…

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) 3.88 10.41 -13.87 0 5 0 58 472.916 4 ↓

Analogs

14254878
14254878

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-2-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-y [(3S)-2-[4-chloro-2-(trifluorome…

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) 3.88 10.48 -14.23 0 5 0 58 472.916 4 ↓

Analogs

14254887
14254887

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-2-(4-bromo-3-methyl-phenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-yl-methanone [(3R)-2-(4-bromo-3-methyl-phenyl…

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) 3.57 10.55 -10.48 0 5 0 58 463.397 3 ↓

Analogs

14254884
14254884

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-2-(4-bromo-3-methyl-phenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-yl-methanone [(3S)-2-(4-bromo-3-methyl-phenyl…

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) 3.57 10.48 -10.26 0 5 0 58 463.397 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-yl-methanone [(3R)-2-(4-chlorophenyl)sulfonyl…

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) 3.06 9.51 -15.96 0 5 0 58 404.919 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-yl-methanone [(3S)-2-(4-chlorophenyl)sulfonyl…

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) 3.06 9.85 -10.04 0 5 0 58 404.919 3 ↓

Parameters Provided:

ring.id = 239780
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 = 239780 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=239780&filter.purchasability=annotated

Embed Link to Results