UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (2R)-2-(3,4-dihydro-1H-isoquinol…

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) 3.29 10.52 -41.1 2 3 1 34 327.423 4 ↓
Mid Mid (pH 6-8) 3.29 8.06 -9.36 1 3 0 32 326.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (2R)-2-(3,4-dihydro-1H-isoquinol…

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) 3.29 10.51 -41.09 2 3 1 34 327.423 4 ↓
Mid Mid (pH 6-8) 3.29 8.06 -9.27 1 3 0 32 326.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide (2S)-2-(3,4-dihydro-1H-isoquinol…

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) 3.29 10.46 -40.51 2 3 1 34 327.423 4 ↓
Mid Mid (pH 6-8) 3.29 8.18 -10.16 1 3 0 32 326.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide (2S)-2-(3,4-dihydro-1H-isoquinol…

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) 3.29 10.46 -40.35 2 3 1 34 327.423 4 ↓
Mid Mid (pH 6-8) 3.29 8.17 -10.16 1 3 0 32 326.415 4 ↓

Analogs

44650591
44650591

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(o-tolylmethyl)acetamide 2-(7-methoxy-3,4-dihydro-1H-isoq…

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) 3.17 9.15 -44.28 2 4 1 43 325.432 5 ↓
Mid Mid (pH 6-8) 3.17 6.92 -11.14 1 4 0 42 324.424 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide 2-(7-methoxy-3,4-dihydro-1H-isoq…

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) 3.34 8.59 -47.37 2 5 1 52 355.458 6 ↓
Mid Mid (pH 6-8) 3.34 6.38 -14.53 1 5 0 51 354.45 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(difluoromethoxy)phenyl]methyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-acetami N-[[4-(difluoromethoxy)phenyl]me…

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) 3.13 9.99 -47.56 1 5 1 43 391.438 7 ↓
Mid Mid (pH 6-8) 3.13 7.78 -17.15 0 5 0 42 390.43 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-chlorophenyl)methyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide N-[(3-chlorophenyl)methyl]-2-(7-…

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) 3.43 8.87 -45.37 2 4 1 43 345.85 5 ↓
Mid Mid (pH 6-8) 3.43 6.64 -11.57 1 4 0 42 344.842 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[[2-(propoxymethyl)phenyl]methyl]acetamide 2-(7-methoxy-3,4-dihydro-1H-isoq…

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) 3.56 9.99 -46.1 2 5 1 52 383.512 9 ↓
Mid Mid (pH 6-8) 3.56 7.76 -11.45 1 5 0 51 382.504 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(ethoxymethyl)phenyl]methyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide N-[[2-(ethoxymethyl)phenyl]methy…

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 9.19 -46.23 2 5 1 52 369.485 8 ↓
Mid Mid (pH 6-8) 3.06 6.97 -11.58 1 5 0 51 368.477 8 ↓

Analogs

4345510
4345510
4345511
4345511

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1S)-1-phenylethyl]acetamide 2-(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) 3.30 7.67 -9.81 1 3 0 32 294.398 4 ↓

Analogs

4345510
4345510
4345511
4345511

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-phenylethyl]acetamide 2-(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) 3.30 7.67 -9.7 1 3 0 32 294.398 4 ↓

Parameters Provided:

ring.id = 28632
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 = 28632 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28632&filter.purchasability=annotated

Embed Link to Results