Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_5n98a1otc1rsi1uaai4s0uirk4, 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-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]amino]-3-isoquinolyl]methanol [1-[methyl-[[(2S)-tetrahydropyra…

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) 2.95 6.91 -22.97 2 4 1 47 287.383 4 ↓
Mid Mid (pH 6-8) 2.95 6.41 -8.63 1 4 0 46 286.375 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]amino]-3-isoquinolyl]methanol [1-[methyl-[[(2R)-tetrahydropyra…

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) 2.95 6.83 -23.53 2 4 1 47 287.383 4 ↓
Mid Mid (pH 6-8) 2.95 6.41 -7.63 1 4 0 46 286.375 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(chloromethyl)-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]isoquinolin-1-amine 3-(chloromethyl)-N-methyl-N-[[(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) 4.19 10.15 -7.4 0 3 0 25 304.821 4 ↓
Mid Mid (pH 6-8) 4.19 10.65 -23.9 1 3 1 27 305.829 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(chloromethyl)-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]isoquinolin-1-amine 3-(chloromethyl)-N-methyl-N-[[(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) 4.19 10.15 -6.77 0 3 0 25 304.821 4 ↓
Mid Mid (pH 6-8) 4.19 10.57 -24.47 1 3 1 27 305.829 4 ↓

Parameters Provided:

ring.id = 541713
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 = 541713 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=541713&filter.purchasability=annotated

Embed Link to Results