UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5967239
5967239

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Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-methyl-N-[2-(2-pyridyl)ethyl]acetam 2-[(3S)-3-benzyl-2,5-dioxo-3,4-d…

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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) 2.14 9.77 -17.23 1 7 0 83 442.519 7 ↓
Lo Low (pH 4.5-6) 2.14 10.13 -43.41 2 7 1 84 443.527 7 ↓

Analogs

5967239
5967239

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-benzyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-[2-(2-pyridyl)ethyl]acetamide 2-[(3S)-3-benzyl-2,5-dioxo-3,4-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) 2.40 7.7 -17.65 2 7 0 91 428.492 7 ↓
Lo Low (pH 4.5-6) 2.40 8.05 -46.17 3 7 1 93 429.5 7 ↓

Parameters Provided:

ring.id = 603689
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 = 603689 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=603689&filter.purchasability=annotated

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