Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_04cgpga8u8m20n0643cb2dpg73, 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: (4-isobutyl-1,4-diazepan-1-yl)-(5-methylpyrazin-2-yl)methanone (4-isobutyl-1,4-diazepan-1-yl)-(…

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) 1.41 7.83 -42.06 1 5 1 51 277.392 3 ↓
Hi High (pH 8-9.5) 1.41 6.3 -8.05 0 5 0 49 276.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(3-aminopyrazine-2-carbonyl)-1,4-diazepan-1-yl]acetamide 2-[4-(3-aminopyrazine-2-carbonyl…

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) -1.59 -0.43 -45.32 5 8 1 120 279.324 3 ↓
Hi High (pH 8-9.5) -1.59 -2.12 -13.93 4 8 0 118 278.316 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]acetamide 2-[4-(pyrazine-2-carbonyl)-1,4-d…

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) -1.20 1.94 -46.81 3 7 1 94 264.309 3 ↓
Hi High (pH 8-9.5) -1.20 0.29 -14.61 2 7 0 92 263.301 3 ↓

Analogs

692950
692950

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone 1-[4-(5-methylpyrazine-2-carbony…

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) -0.35 4.89 -12.56 0 6 0 66 262.313 1 ↓

Parameters Provided:

ring.id = 149536
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 = 149536 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=149536&filter.purchasability=annotated

Embed Link to Results