Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_vvven814lgd07nnk3k5upl4go3, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)ethyl 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) 3.10 10.29 -15.95 2 7 0 88 423.513 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)ethyl 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) 3.10 10.35 -14.67 2 7 0 88 423.513 7 ↓

Analogs

5778331
5778331
7440036
7440036
7440039
7440039
5777518
5777518
5777515
5777515

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)ethyl 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) 4.04 2.61 -11.35 0 4 0 46 337.419 4 ↓

Analogs

7440036
7440036
7440039
7440039
5777518
5777518
5778325
5778325
5777515
5777515

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)ethyl 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) 4.04 2.58 -11.52 0 4 0 46 337.419 4 ↓

Analogs

5780696
5780696
20897172
20897172
20897175
20897175

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)ethyl 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) 3.70 2.51 -10.83 0 4 0 46 337.419 4 ↓

Analogs

20897172
20897172
20897175
20897175
5780695
5780695

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)ethyl 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) 3.70 2.56 -9.95 0 4 0 46 337.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] [2-(6,7-dimethoxy-3,4-dihydro-1H…

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) 2.19 9.98 -18.93 0 11 0 129 460.439 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)ethyl 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) 2.93 -3.07 -15.16 1 7 0 93 428.51 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)ethyl 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) 2.93 -3.03 -15.86 1 7 0 93 428.51 8 ↓

Analogs

20897175
20897175
5780695
5780695
5780696
5780696

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl] [(1R)-2-(3,4-dihydro-1H-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) 4.08 13 -11.37 0 4 0 47 351.446 4 ↓

Analogs

20897172
20897172
5780695
5780695
5780696
5780696

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl] [(1S)-2-(3,4-dihydro-1H-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) 4.08 12.91 -12.57 0 4 0 47 351.446 4 ↓

Analogs

20897265
20897265

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl] [(1S)-2-(3,4-dihydro-1H-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) 3.63 10.41 -11.49 0 6 0 65 383.444 6 ↓

Analogs

20897262
20897262

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl] [(1R)-2-(3,4-dihydro-1H-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) 3.63 10.48 -11.83 0 6 0 65 383.444 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] [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) 1.67 7.31 -16.97 2 6 0 90 338.363 5 ↓

Analogs

14246372
14246372

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl] [(1R)-2-(3,4-dihydro-1H-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) 1.85 10.44 -28.25 1 7 0 100 391.427 6 ↓

Analogs

14246371
14246371

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl] [(1S)-2-(3,4-dihydro-1H-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) 1.85 10.37 -27.22 1 7 0 100 391.427 6 ↓

Analogs

5835284
5835284

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3,4-trimethoxybenzoic-acid-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl]-ester 2,3,4-trimethoxybenzoic-acid-[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) 2.76 3.02 -13.52 0 7 0 74 385.416 7 ↓

Parameters Provided:

ring.id = 1704
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 = 1704 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1704&filter.purchasability=annotated

Embed Link to Results