UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12232930
12232930
14014775
14014775
14014777
14014777

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-phenyl-BLAHone [2-(3,4-dihydro-1H-isoquinolin-2…

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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) 2.66 -0.71 -12.56 0 7 0 73 443.532 3 ↓

Analogs

14014775
14014775
14014777
14014777
12232926
12232926

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Popular Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-phenyl-BLAHone [2-(3,4-dihydro-1H-isoquinolin-2…

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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) 2.66 -0.7 -13.58 0 7 0 73 443.532 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-(m-tolyl)BLAHone [2-(3,4-dihydro-1H-isoquinolin-2…

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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) 3.29 13.35 -14.11 0 7 0 73 457.559 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-(m-tolyl)BLAHone [2-(3,4-dihydro-1H-isoquinolin-2…

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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) 3.29 13.32 -12.53 0 7 0 73 457.559 3 ↓

Analogs

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Popular Name: (3-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]BLAHone (3-chlorophenyl)-[2-(3,4-dihydro…

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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) 3.52 13.21 -13.43 0 7 0 73 477.977 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]BLAHone (3-chlorophenyl)-[2-(3,4-dihydro…

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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) 3.52 13.16 -11.96 0 7 0 73 477.977 3 ↓

Analogs

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Popular Name: (4-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]BLAHone (4-chlorophenyl)-[2-(3,4-dihydro…

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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) 3.33 13.18 -11.75 0 7 0 73 477.977 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]BLAHone (4-chlorophenyl)-[2-(3,4-dihydro…

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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) 3.33 13.18 -11.12 0 7 0 73 477.977 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-(4-fluorophenyl)BLAHone [2-(3,4-dihydro-1H-isoquinolin-2…

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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) 2.82 12.73 -11.89 0 7 0 73 461.522 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-(4-fluorophenyl)BLAHone [2-(3,4-dihydro-1H-isoquinolin-2…

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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) 2.82 12.72 -11.33 0 7 0 73 461.522 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-(3,4-dimethylphenyl)BLAHone [2-(3,4-dihydro-1H-isoquinolin-2…

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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) 3.69 13.89 -14.1 0 7 0 73 471.586 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-(3,4-dimethylphenyl)BLAHone [2-(3,4-dihydro-1H-isoquinolin-2…

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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) 3.69 13.85 -12.54 0 7 0 73 471.586 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-(2,4-dimethylphenyl)BLAHone [2-(3,4-dihydro-1H-isoquinolin-2…

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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) 3.69 14.14 -13.3 0 7 0 73 471.586 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-(2,4-dimethylphenyl)BLAHone [2-(3,4-dihydro-1H-isoquinolin-2…

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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) 3.69 14.53 -11.9 0 7 0 73 471.586 3 ↓

Analogs

12232926
12232926
12232930
12232930

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-(p-tolyl)BLAHone [2-(3,4-dihydro-1H-isoquinolin-2…

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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) 3.10 13.34 -13.27 0 7 0 73 457.559 3 ↓

Analogs

12232926
12232926
12232930
12232930

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-(p-tolyl)BLAHone [2-(3,4-dihydro-1H-isoquinolin-2…

Find On: PubMed — Wikipedia — Google

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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) 3.10 13.33 -12.29 0 7 0 73 457.559 3 ↓

Parameters Provided:

ring.id = 97547
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 = 97547 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=97547&filter.purchasability=annotated

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