UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36876160
36876160
36876161
36876161
36876162
36876162

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Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]et 2-[(1S)-2-acetyl-1H-isoquinolin-…

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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 13.05 -19.36 0 6 0 59 418.493 3 ↓

Analogs

36876161
36876161
36876162
36876162
36876159
36876159

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]et 2-[(1R)-2-acetyl-1H-isoquinolin-…

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) 2.42 13.06 -20.25 0 6 0 59 418.493 3 ↓

Analogs

36876162
36876162
36876159
36876159
36876160
36876160

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]et 2-[(1S)-2-acetyl-1H-isoquinolin-…

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) 2.42 13.06 -20.17 0 6 0 59 418.493 3 ↓

Analogs

36876159
36876159
36876160
36876160
36876161
36876161

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]et 2-[(1R)-2-acetyl-1H-isoquinolin-…

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) 2.42 13.07 -19.42 0 6 0 59 418.493 3 ↓

Parameters Provided:

ring.id = 120891
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 = 120891 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=120891&filter.purchasability=annotated

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