UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-methoxyphenyl)methylamino]ethanone 1-(3,4-dihydro-1H-isoquinolin-2-…

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) 2.25 7.04 -10.36 1 4 0 42 310.397 5 ↓
Mid Mid (pH 6-8) 2.25 8.42 -44.02 2 4 1 46 311.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzyl(4-methoxybutyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone 2-[benzyl(4-methoxybutyl)amino]-…

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) 3.01 12.13 -44.81 1 4 1 34 367.513 9 ↓
Hi High (pH 8-9.5) 3.01 9.58 -8.56 0 4 0 33 366.505 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]ethanone 1-(3,4-dihydro-1H-isoquinolin-2-…

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 10.07 -10.37 0 3 0 24 336.41 5 ↓
Mid Mid (pH 6-8) 2.81 12.16 -48.08 1 3 1 25 337.418 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone 2-[[(1S)-1-(4-chlorophenyl)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) 3.48 9.1 -9.01 1 3 0 32 328.843 4 ↓
Mid Mid (pH 6-8) 3.48 10.2 -49.99 2 3 1 37 329.851 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone 2-[[(1R)-1-(4-chlorophenyl)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) 3.48 9.11 -9.75 1 3 0 32 328.843 4 ↓
Mid Mid (pH 6-8) 3.48 10.2 -49.88 2 3 1 37 329.851 4 ↓

Parameters Provided:

ring.id = 29387
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 = 29387 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=29387&filter.purchasability=annotated

Embed Link to Results