UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-amino-1-oxo-2-isoquinolyl)-6-fluoro-benzonitrile 2-(3-amino-1-oxo-2-isoquinolyl)-…

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) 2.70 8.3 -16.68 2 4 0 72 279.274 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-2-(4-dimethylaminophenyl)isoquinolin-1-one 3-amino-2-(4-dimethylaminophenyl…

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) 2.77 8.05 -11.17 2 4 0 51 279.343 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-2-(5-bromo-2-fluoro-phenyl)isoquinolin-1-one 3-amino-2-(5-bromo-2-fluoro-phen…

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) 3.99 8.41 -11.26 2 3 0 48 333.16 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-ethylphenyl)-1-oxo-isoquinoline-4-carboxylic 2-(4-ethylphenyl)-1-oxo-isoquino…

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) 2.48 10.8 -48.05 0 4 -1 62 292.314 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,5-dimethylphenyl)-1-oxo-isoquinoline-4-carboxylic 2-(3,5-dimethylphenyl)-1-oxo-iso…

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) 2.82 10.72 -49.32 0 4 -1 62 292.314 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-fluoro-2-methyl-phenyl)-1-oxo-isoquinoline-4-carboxylic 2-(5-fluoro-2-methyl-phenyl)-1-o…

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) 2.53 10.4 -47.98 0 4 -1 62 296.277 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentyl pentyl

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) 3.83 12.18 -9.68 0 5 0 58 365.429 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxyethyl 2-ethoxyethyl

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) 2.06 9.98 -10.86 0 6 0 67 367.401 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentyl pentyl

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) 4.22 13.56 -9.1 0 4 0 48 349.43 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentyl pentyl

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) 4.02 12.18 -10.23 0 5 0 58 365.429 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 2.07 8.89 -12.2 0 5 0 58 309.321 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 2.45 9.82 -10.59 0 5 0 58 323.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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) 2.95 10.62 -10.36 0 5 0 58 337.375 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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) 2.81 10.54 -10.64 0 5 0 58 337.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxyethyl 2-methoxyethyl

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) 1.87 9.02 -11.69 0 6 0 67 353.374 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butyl butyl

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) 3.51 11.4 -10.23 0 5 0 58 351.402 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxyethyl 2-methoxyethyl

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) 2.07 10.4 -10.67 0 5 0 58 337.375 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butyl butyl

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) 3.72 12.78 -9.11 0 4 0 48 335.403 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentyl pentyl

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) 3.77 12.88 -9.27 0 4 0 48 335.403 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2,2-trifluoroethyl 2,2,2-trifluoroethyl

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) 3.62 11.47 -8.21 0 4 0 48 381.737 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: pentyl pentyl

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) 4.86 13.89 -8.84 0 4 0 48 403.4 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butoxyethyl 2-butoxyethyl

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) 4.15 13.28 -9.95 0 5 0 58 433.426 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dimethoxyphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid 2-(3,4-dimethoxyphenyl)-1-oxo-1,…

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) 1.43 8.59 -49.06 0 6 -1 81 324.312 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-ethoxyphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid 2-(4-ethoxyphenyl)-1-oxo-1,2-dih…

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) 2.00 9.61 -47.67 0 5 -1 71 308.313 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-tert-butoxy-2-oxo-ethyl) (2-tert-butoxy-2-oxo-ethyl)

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) 3.51 13.49 -10.37 0 6 0 75 393.439 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-2-(4-propylphenyl)isoquinolin-1-one 3-amino-2-(4-propylphenyl)isoqui…

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) 3.97 9.87 -10.14 2 3 0 48 278.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-2-(3-fluoro-4-methoxy-phenyl)isoquinolin-1-one 3-amino-2-(3-fluoro-4-methoxy-ph…

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) 3.02 7.01 -12.12 2 4 0 57 284.29 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-2-[3-(methoxymethyl)phenyl]isoquinolin-1-one 3-amino-2-[3-(methoxymethyl)phen…

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) 2.81 7.38 -11.08 2 4 0 57 280.327 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-2-[2-(methoxymethyl)phenyl]isoquinolin-1-one 3-amino-2-[2-(methoxymethyl)phen…

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) 2.78 7.81 -11.2 2 4 0 57 280.327 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-2-(4-methoxy-3-methyl-phenyl)isoquinolin-1-one 3-amino-2-(4-methoxy-3-methyl-ph…

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) 3.31 7.68 -10.99 2 4 0 57 280.327 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-2-(2-propylphenyl)isoquinolin-1-one 3-amino-2-(2-propylphenyl)isoqui…

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) 4.13 9.85 -10.21 2 3 0 48 278.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-2-(3-ethoxyphenyl)isoquinolin-1-one 3-amino-2-(3-ethoxyphenyl)isoqui…

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) 3.28 7.87 -12.22 2 4 0 57 280.327 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-2-(5-bromo-2-methoxy-phenyl)isoquinolin-1-one 3-amino-2-(5-bromo-2-methoxy-phe…

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 7.71 -12.38 2 4 0 57 345.196 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-2-(4-fluoro-2-methoxy-phenyl)isoquinolin-1-one 3-amino-2-(4-fluoro-2-methoxy-ph…

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) 3.02 7.16 -11.67 2 4 0 57 284.29 2 ↓

Parameters Provided:

ring.id = 76803
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 = 76803 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=76803&filter.purchasability=annotated

Embed Link to Results