UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-3-methyl-N-(4-methylpiperazin-1-yl)benzamide 4-nitro-3-methyl-N-(4-methylpipe…

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) 0.45 9.36 -47.89 1 7 0 80 325.372 3 ↓
Hi High (pH 8-9.5) 0.45 7.38 -58.34 0 7 -1 79 324.364 3 ↓
Mid Mid (pH 6-8) 0.45 9.71 -55.96 2 7 1 81 326.38 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1H-benzimidazol-2-yl)-5-butylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine 2-(1H-benzimidazol-2-yl)-5-butyl…

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) 2.86 5.88 -21.83 1 7 0 84 373.482 5 ↓
Lo Low (pH 4.5-6) 2.86 6.32 -33.09 2 7 1 85 374.49 5 ↓

Parameters Provided:

ring.id = 419389
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 = 419389 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=419389&filter.purchasability=annotated

Embed Link to Results