Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_t3a4huekinn188052br7ivqba0, 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 2-({2,4-bisnitrobenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate methyl 2-({2,4-bisnitrobenzoyl}a…

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) 1.94 6.51 -88.49 4 4 2 46 250.39 2 ↓
Hi High (pH 8-9.5) 1.94 5.58 -28.26 3 4 1 45 249.382 2 ↓
Mid Mid (pH 6-8) 1.94 6.05 -36.37 3 4 1 45 249.382 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 2-({2,4-bisnitrobenzoyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate methyl 2-({2,4-bisnitrobenzoyl}a…

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) 1.94 6.31 -84.67 4 4 2 46 250.39 2 ↓
Hi High (pH 8-9.5) 1.94 4.05 -31.97 3 4 1 45 249.382 2 ↓
Mid Mid (pH 6-8) 1.94 5.82 -36.22 3 4 1 45 249.382 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-methyl-4-(1-piperidylmethyl)-1,5,6,7-tetrahydroimidazo[4,5-c]pyridine (4S)-4-methyl-4-(1-piperidylmeth…

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) 1.57 7.05 -89.54 4 4 2 46 236.363 2 ↓
Hi High (pH 8-9.5) 1.57 5.21 -32.86 3 4 1 45 235.355 2 ↓
Mid Mid (pH 6-8) 1.57 6.55 -39.54 3 4 1 45 235.355 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-methyl-4-(1-piperidylmethyl)-1,5,6,7-tetrahydroimidazo[4,5-c]pyridine (4R)-4-methyl-4-(1-piperidylmeth…

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) 1.57 7.07 -91.01 4 4 2 46 236.363 2 ↓
Hi High (pH 8-9.5) 1.57 4.98 -30.55 3 4 1 45 235.355 2 ↓
Mid Mid (pH 6-8) 1.57 6.58 -36.54 3 4 1 45 235.355 2 ↓

Parameters Provided:

ring.id = 419327
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 = 419327 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=419327&filter.purchasability=annotated

Embed Link to Results