Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_rss1a6iv5kufk61ahhcbcs6pb5, 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: 4-chloro-2-(3-quinolylamino)benzonitrile 4-chloro-2-(3-quinolylamino)benz…

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) 4.44 8 -7.25 1 3 0 49 279.73 2 ↓
Lo Low (pH 4.5-6) 4.44 8.42 -32.4 2 3 1 50 280.738 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(3-quinolylamino)benzonitrile 3-chloro-4-(3-quinolylamino)benz…

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) 4.44 8.16 -7.9 1 3 0 49 279.73 2 ↓
Lo Low (pH 4.5-6) 4.44 8.59 -37.87 2 3 1 50 280.738 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(3-quinolylamino)benzenecarbothioamide 3-chloro-4-(3-quinolylamino)benz…

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) 4.49 7 -13.8 3 3 0 51 313.813 3 ↓
Lo Low (pH 4.5-6) 4.49 7.42 -41.65 4 3 1 52 314.821 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-(3-quinolylamino)benzoic 4-amino-2-(3-quinolylamino)benzoic

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) 3.18 5.72 -57.1 3 5 -1 91 278.291 3 ↓
Lo Low (pH 4.5-6) 3.18 6.15 -39.2 4 5 0 92 279.299 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-1-methyl-quinolin-1-ium-3-amine N-(2-chlorophenyl)-1-methyl-quin…

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) 1.34 9.49 -27.17 1 2 1 16 269.755 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-1-methyl-quinolin-1-ium-3-amine N-(3-chlorophenyl)-1-methyl-quin…

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) 1.37 9.55 -29.81 1 2 1 16 269.755 2 ↓
Hi High (pH 8-9.5) 1.37 9.13 -17.79 0 2 0 18 268.747 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chlorophenyl)-1-methyl-quinolin-1-ium-3-amine N-(4-chlorophenyl)-1-methyl-quin…

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) 1.39 9.55 -30.32 1 2 1 16 269.755 2 ↓
Hi High (pH 8-9.5) 1.39 9.13 -17.03 0 2 0 18 268.747 2 ↓

Analogs

35803785
35803785

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-phenyl-quinolin-1-ium-3-amine 1-methyl-N-phenyl-quinolin-1-ium…

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) 0.71 9.03 -27.83 1 2 1 16 235.31 2 ↓
Hi High (pH 8-9.5) 0.71 8.61 -18.7 0 2 0 18 234.302 2 ↓

Parameters Provided:

ring.id = 272430
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 = 272430 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=272430&filter.purchasability=annotated

Embed Link to Results