Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_nss774dhh43up5l4r8b9chdhg7, 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: methyl methyl

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) 2.51 9.55 -44.64 2 7 1 78 372.445 8 ↓
Mid Mid (pH 6-8) 2.51 9.11 -13.07 1 7 0 77 371.437 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 2.51 8.01 -37.6 2 7 1 78 372.445 8 ↓
Mid Mid (pH 6-8) 2.51 7.56 -13.16 1 7 0 77 371.437 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4R)-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic 4-[[(4R)-4-(2-methylsulfanylethy…

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) 2.54 10.9 -78.72 2 5 0 73 331.441 6 ↓
Hi High (pH 8-9.5) 2.54 9.23 -55.62 1 5 -1 72 330.433 6 ↓
Mid Mid (pH 6-8) 2.54 9.7 -75.51 2 5 0 73 331.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4S)-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic 4-[[(4S)-4-(2-methylsulfanylethy…

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) 2.54 10.89 -78.92 2 5 0 73 331.441 6 ↓
Hi High (pH 8-9.5) 2.54 9.22 -53.13 1 5 -1 72 330.433 6 ↓
Mid Mid (pH 6-8) 2.54 9.68 -75.37 2 5 0 73 331.441 6 ↓

Parameters Provided:

ring.id = 425962
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 = 425962 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=425962&filter.purchasability=annotated

Embed Link to Results