Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_fhte6s1oq8m6c2c4v909tdtt30, 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-(1H-benzimidazol-2-ylmethylamino)cinnoline-3-carbonitrile 4-(1H-benzimidazol-2-ylmethylami…

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) 2.71 5.16 -13.18 2 6 0 90 300.325 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1-methylbenzimidazol-2-yl)methylamino]cinnoline-3-carbonitrile 4-[(1-methylbenzimidazol-2-yl)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) 2.77 6.78 -14.19 1 6 0 79 314.352 3 ↓
Mid Mid (pH 6-8) 2.77 7.21 -35.81 2 6 1 81 315.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1-ethylbenzimidazol-2-yl)methylamino]cinnoline-3-carbonitrile 4-[(1-ethylbenzimidazol-2-yl)met…

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) 3.15 7.69 -13.92 1 6 0 79 328.379 4 ↓
Mid Mid (pH 6-8) 3.15 8.16 -34.52 2 6 1 81 329.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1H-benzimidazol-2-ylmethylamino)-6-methyl-cinnoline-3-carbonitrile 4-(1H-benzimidazol-2-ylmethylami…

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 5.82 -12.51 2 6 0 90 314.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-4-[(1-methylbenzimidazol-2-yl)methylamino]cinnoline-3-carbonitrile 6-methyl-4-[(1-methylbenzimidazo…

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) 3.20 7.43 -13.43 1 6 0 79 328.379 3 ↓
Mid Mid (pH 6-8) 3.20 7.87 -34.9 2 6 1 81 329.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1-ethylbenzimidazol-2-yl)methylamino]-6-methyl-cinnoline-3-carbonitrile 4-[(1-ethylbenzimidazol-2-yl)met…

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) 3.57 8.34 -13.12 1 6 0 79 342.406 4 ↓
Mid Mid (pH 6-8) 3.57 8.81 -33.61 2 6 1 81 343.414 4 ↓

Parameters Provided:

ring.id = 544361
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 = 544361 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=544361&filter.purchasability=annotated

Embed Link to Results