UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1, N-(5-ethyl-1,3,4-thiadiazol-2-yl…

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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) 0.60 5.62 -23.25 1 12 0 151 472.462 7 ↓
Hi High (pH 8-9.5) 0.79 4.54 -43.32 0 12 -1 157 471.454 7 ↓

Analogs

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Popular Name: 3-[3-[4-ethyl-3,5-dioxo-2-(p-tolyl)-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(5-ethyl-1,3,4-thiad 3-[3-[4-ethyl-3,5-dioxo-2-(p-tol…

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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) 1.26 7.19 -23.98 1 12 0 151 482.526 8 ↓
Hi High (pH 8-9.5) 1.45 6.12 -44.95 0 12 -1 157 481.518 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[3-[4-methyl-3,5-dioxo-2-(p-tolyl)-1,2,4-triazin-6-yl]-1,2,4-oxa N-(5-ethyl-1,3,4-thiadiazol-2-yl…

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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) 0.89 6.21 -23.92 1 12 0 151 468.499 7 ↓
Hi High (pH 8-9.5) 1.07 5.14 -44.97 0 12 -1 157 467.491 7 ↓

Parameters Provided:

ring.id = 88556
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 = 88556 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=88556&filter.purchasability=annotated

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