UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azetidin-3-yl)-2-ethyl-benzimidazole 1-(azetidin-3-yl)-2-ethyl-benzim…

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) 1.79 5.19 -53.77 2 3 1 34 202.281 2 ↓
Hi High (pH 8-9.5) 1.79 3.5 -7.6 1 3 0 30 201.273 2 ↓
Lo Low (pH 4.5-6) 1.79 5.62 -95.22 3 3 2 36 203.289 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azetidin-3-yl)-5,6-dimethyl-benzimidazole 1-(azetidin-3-yl)-5,6-dimethyl-b…

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) 1.93 6.21 -51.99 2 3 1 34 202.281 1 ↓
Hi High (pH 8-9.5) 1.93 4.85 -8.56 1 3 0 30 201.273 1 ↓
Lo Low (pH 4.5-6) 1.93 6.69 -107.11 3 3 2 36 203.289 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azetidin-3-yl)-2-methyl-benzimidazole 1-(azetidin-3-yl)-2-methyl-benzi…

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) 1.22 4.6 -53.58 2 3 1 34 188.254 1 ↓
Hi High (pH 8-9.5) 1.22 2.92 -7.95 1 3 0 30 187.246 1 ↓
Lo Low (pH 4.5-6) 1.22 5.04 -95.98 3 3 2 36 189.262 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azetidin-3-yl)benzimidazole 1-(azetidin-3-yl)benzimidazole

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) 1.13 4.98 -51.87 2 3 1 34 174.227 1 ↓
Hi High (pH 8-9.5) 1.13 3.62 -8.43 1 3 0 30 173.219 1 ↓
Lo Low (pH 4.5-6) 1.13 5.46 -106.12 3 3 2 36 175.235 1 ↓

Parameters Provided:

ring.id = 276347
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 = 276347 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=276347&filter.purchasability=annotated

Embed Link to Results