UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 8-benzyl-7,7-dioxo-9-(4-pyridylmethyl)-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,11-trien-10-ol 8-benzyl-7,7-dioxo-9-(4-pyridylm…

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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) 2.15 -5.85 -14.83 1 5 0 70 380.469 4 ↓
Lo Low (pH 4.5-6) 2.15 -5.74 -53.2 2 5 1 71 381.477 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-benzyl-7,7-dioxo-9-(4-pyridylmethyl)-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,11-trien-10-ol 8-benzyl-7,7-dioxo-9-(4-pyridylm…

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) 2.15 -5.61 -14.04 1 5 0 70 380.469 4 ↓
Lo Low (pH 4.5-6) 2.15 -5.49 -51.77 2 5 1 71 381.477 4 ↓

Parameters Provided:

ring.id = 7178
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 = 7178 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=7178&filter.purchasability=annotated

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