UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5E)-3-ethyl-5-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazono]-2-thioxo-thiazolidin-4-one (5E)-3-ethyl-5-[(Z)-(3-methyl-1,…

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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) 3.69 8.74 -11.25 0 5 0 52 336.467 2 ↓

Analogs

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Popular Name: (5E)-5-hydroxyimino-3-(1-piperidyl)-2-thioxo-thiazolidin-4-one (5E)-5-hydroxyimino-3-(1-piperid…

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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) 0.90 1.55 -5.97 1 5 0 58 245.329 1 ↓
Mid Mid (pH 6-8) 0.90 2.56 -36.64 0 5 -1 61 244.321 1 ↓

Analogs

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Popular Name: (5E)-3-dimethylamino-5-hydroxyimino-2-thioxo-thiazolidin-4-one (5E)-3-dimethylamino-5-hydroxyim…

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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) -0.01 -0.48 -6.27 1 5 0 58 205.264 1 ↓
Mid Mid (pH 6-8) -0.01 0.53 -35.94 0 5 -1 61 204.256 1 ↓

Parameters Provided:

ring.id = 13521
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 = 13521 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=13521&filter.purchasability=annotated

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