UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26557539
26557539
5200145
5200145
5200147
5200147
14714494
14714494

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Popular Name: N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-pyrrolidin-1-yl-benzamide N-(5-butyl-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) 3.29 9.49 -26.6 1 8 0 104 375.454 7 ↓
Mid Mid (pH 6-8) 3.35 8.59 -46.64 0 8 -1 110 374.446 7 ↓

Analogs

5866747
5866747
23361747
23361747
23362717
23362717
23362720
23362720
39478238
39478238

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Popular Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-pyrrolidin-1-yl-benzamide 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) 2.22 9 -22.38 1 8 0 104 347.4 5 ↓

Analogs

5200145
5200145
5200147
5200147
5200149
5200149
5200152
5200152

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Popular Name: N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-pyrrolidin-1-yl-benzamide N-(5-isobutyl-1,3,4-thiadiazol-2…

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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) 2.97 10.25 -22 1 8 0 104 375.454 6 ↓

Parameters Provided:

ring.id = 139530
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 = 139530 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=139530&filter.purchasability=annotated

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