Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_8r41b7j3fbgkirbd01f6ct1b77, 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: N-methyl-1-[3-[(4-methylpiperazin-1-yl)methyl]benzofuran-2-yl]methanamine N-methyl-1-[3-[(4-methylpiperazi…

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) 1.68 5.95 -98.83 3 4 2 37 275.396 4 ↓
Mid Mid (pH 6-8) 1.68 3.59 -42.67 2 4 1 36 274.388 4 ↓
Mid Mid (pH 6-8) 1.68 5.85 -110.69 3 4 2 37 275.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(4-methylpiperazin-1-yl)methyl]benzofuran-2-yl]methyl]ethanamine N-[[3-[(4-methylpiperazin-1-yl)m…

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 6.81 -98.64 3 4 2 37 289.423 5 ↓
Mid Mid (pH 6-8) 2.06 4.45 -41.44 2 4 1 36 288.415 5 ↓
Mid Mid (pH 6-8) 2.06 6.71 -110.9 3 4 2 37 289.423 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(4-methylpiperazin-1-yl)methyl]benzofuran-2-yl]methanamine [3-[(4-methylpiperazin-1-yl)meth…

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) 1.31 4.3 -97.63 4 4 2 48 261.369 3 ↓
Mid Mid (pH 6-8) 1.31 1.92 -48.63 3 4 1 47 260.361 3 ↓
Mid Mid (pH 6-8) 1.31 4.17 -119.18 4 4 2 48 261.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(4-isopropylpiperazin-1-yl)methyl]benzofuran-2-yl]methanamine [3-[(4-isopropylpiperazin-1-yl)m…

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) 1.98 5.27 -103.19 4 4 2 48 289.423 4 ↓
Mid Mid (pH 6-8) 1.98 5.32 -118.29 4 4 2 48 289.423 4 ↓

Parameters Provided:

ring.id = 205858
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 = 205858 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=205858&filter.purchasability=annotated

Embed Link to Results