UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-thiazol-2-yl)ben 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 2.90 8.02 -16.3 2 7 0 91 410.499 4 ↓
Mid Mid (pH 6-8) 3.09 6.31 -51.29 1 7 -1 98 409.491 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-thiazol-2-yl)ben 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a…

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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) 2.90 8.07 -12.73 2 7 0 91 410.499 4 ↓
Mid Mid (pH 6-8) 3.09 6.37 -50.31 1 7 -1 98 409.491 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-thiazol-2-yl)ben 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 2.90 8.07 -12.78 2 7 0 91 410.499 4 ↓
Mid Mid (pH 6-8) 3.09 6.37 -50.29 1 7 -1 98 409.491 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-thiazol-2-yl)ben 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a…

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) 2.90 8.09 -13.58 2 7 0 91 410.499 4 ↓
Mid Mid (pH 6-8) 3.09 6.39 -51.02 1 7 -1 98 409.491 4 ↓

Parameters Provided:

ring.id = 259285
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 = 259285 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=259285&filter.purchasability=annotated

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