Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_onqfg9uajt5l9kg6kjphur2sb2, 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: 2-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-7-methylsulfanyl-quinoline 2-(2-isobutyl-5,7-dihydropyrrolo…

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) 4.21 11.31 -10.24 0 4 0 42 364.518 4 ↓
Mid Mid (pH 6-8) 4.21 11.66 -30.43 1 4 1 43 365.526 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-7-methylsulfanyl-quinoline 2-(2-tert-butyl-5,7-dihydropyrro…

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) 4.62 11.28 -10.44 0 4 0 42 364.518 3 ↓
Mid Mid (pH 6-8) 4.62 11.65 -30.57 1 4 1 43 365.526 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7-fluoro-4-methyl-quinoline 2-(2-ethyl-5,7-dihydropyrrolo[3,…

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) 3.19 9.34 -32.81 1 4 1 43 309.368 2 ↓
Mid Mid (pH 6-8) 3.19 8.98 -9.57 0 4 0 42 308.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7-methyl-3-quinolyl]methanol [2-(2-ethyl-5,7-dihydropyrrolo[3…

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) 2.06 7.24 -28.98 2 5 1 63 321.404 3 ↓
Mid Mid (pH 6-8) 2.06 6.18 -10.05 1 5 0 62 320.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7-methyl-3-quinolyl]methanol [2-(2-isobutyl-5,7-dihydropyrrol…

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) 2.81 8.61 -28.52 2 5 1 63 349.458 4 ↓
Mid Mid (pH 6-8) 2.81 7.55 -9.69 1 5 0 62 348.45 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-fluoro-4-methyl-quinoline 2-(2-ethyl-5,7-dihydropyrrolo[3,…

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) 2.22 8.98 -8.11 0 4 0 42 308.36 2 ↓
Mid Mid (pH 6-8) 2.22 9.35 -33.99 1 4 1 43 309.368 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-8-methyl-3-quinolyl]methanol [2-(2-tert-butyl-5,7-dihydropyrr…

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) 3.19 8.73 -28.08 2 5 1 63 349.458 3 ↓
Mid Mid (pH 6-8) 3.19 7.71 -9.54 1 5 0 62 348.45 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-quinolyl]methanol [2-(2-isobutyl-5,7-dihydropyrrol…

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) 2.39 6.91 -9.58 1 5 0 62 334.423 4 ↓
Mid Mid (pH 6-8) 2.39 7.97 -29.05 2 5 1 63 335.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-2-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-quinoline 7-chloro-2-(2-isobutyl-5,7-dihyd…

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) 4.45 10.78 -8.5 0 4 0 42 352.869 3 ↓
Mid Mid (pH 6-8) 4.45 11.15 -32.01 1 4 1 43 353.877 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-quinolyl]methanol [2-(2-tert-butyl-5,7-dihydropyrr…

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) 2.79 6.89 -9.71 1 5 0 62 334.423 3 ↓
Mid Mid (pH 6-8) 2.79 7.95 -29.17 2 5 1 63 335.431 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)quinoline 2-(2-tert-butyl-5,7-dihydropyrro…

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) 3.53 10.11 -31.37 1 4 1 43 305.405 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-7-methyl-3-quinolyl]methanol [2-(2-tert-butyl-5,7-dihydropyrr…

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) 3.22 8.6 -28.65 2 5 1 63 349.458 3 ↓

Parameters Provided:

ring.id = 523610
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 = 523610 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=523610&filter.purchasability=annotated

Embed Link to Results