Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_d413qvq6mkj3ljpdlukrus84o5, 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-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-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) 1.26 8.2 -55.03 2 6 1 68 332.472 3 ↓
Mid Mid (pH 6-8) 1.26 7.02 -12.17 1 6 0 63 331.464 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-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) 1.26 8.19 -55.02 2 6 1 68 332.472 3 ↓
Mid Mid (pH 6-8) 1.26 7.05 -11.73 1 6 0 63 331.464 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-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) 1.26 8.12 -56.64 2 6 1 68 332.472 3 ↓
Mid Mid (pH 6-8) 1.26 6.95 -11.07 1 6 0 63 331.464 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-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) 1.26 8.12 -56.73 2 6 1 68 332.472 3 ↓
Mid Mid (pH 6-8) 1.26 6.97 -10.57 1 6 0 63 331.464 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazo 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-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) 1.17 8.31 -54.74 2 6 1 68 318.445 3 ↓
Mid Mid (pH 6-8) 1.17 7.14 -11.57 1 6 0 63 317.437 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazo 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-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) 1.17 8.3 -54.68 2 6 1 68 318.445 3 ↓
Mid Mid (pH 6-8) 1.17 7.16 -11.02 1 6 0 63 317.437 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazo 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-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) 1.17 8.23 -56.35 2 6 1 68 318.445 3 ↓
Mid Mid (pH 6-8) 1.17 7.07 -10.43 1 6 0 63 317.437 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazo 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-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) 1.17 8.23 -56.37 2 6 1 68 318.445 3 ↓
Mid Mid (pH 6-8) 1.17 7.09 -9.95 1 6 0 63 317.437 3 ↓

Parameters Provided:

ring.id = 414164
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 = 414164 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=414164&filter.purchasability=annotated

Embed Link to Results