UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13127639
13127639
6315841
6315841
6315843
6315843

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Popular Name: 6-(2-pyridinyl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline 6-(2-pyridinyl)-5,6-dihydrobenzi…

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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) 3.68 8.89 -15.36 1 4 0 43 298.349 1 ↓
Mid Mid (pH 6-8) 3.86 9.64 -81.72 3 4 2 49 300.365 1 ↓
Lo Low (pH 4.5-6) 3.68 9.33 -24.72 2 4 1 44 299.357 1 ↓

Analogs

6315841
6315841
6315843
6315843
13127638
13127638

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2-pyridinyl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline 6-(2-pyridinyl)-5,6-dihydrobenzi…

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) 3.68 9.09 -13.75 1 4 0 43 298.349 1 ↓
Mid Mid (pH 6-8) 3.86 9.63 -81.75 3 4 2 49 300.365 1 ↓
Lo Low (pH 4.5-6) 3.68 9.53 -23.44 2 4 1 44 299.357 1 ↓

Analogs

541319
541319

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-5-ethyl-6-(2-pyridyl)-6H-benzimidazolo[1,2-c]quinazoline (6S)-5-ethyl-6-(2-pyridyl)-6H-be…

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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) 4.30 11.52 -13.53 0 4 0 34 326.403 2 ↓
Lo Low (pH 4.5-6) 4.30 11.76 -22.31 1 4 1 35 327.411 2 ↓

Analogs

541317
541317

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-5-ethyl-6-(2-pyridyl)-6H-benzimidazolo[1,2-c]quinazoline (6R)-5-ethyl-6-(2-pyridyl)-6H-be…

Find On: PubMed — Wikipedia — Google

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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) 4.30 11.62 -13.93 0 4 0 34 326.403 2 ↓
Lo Low (pH 4.5-6) 4.30 11.86 -23.58 1 4 1 35 327.411 2 ↓

Parameters Provided:

ring.id = 114826
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 = 114826 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=114826&filter.purchasability=annotated

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