UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-propyl-isothiazole-3-carboxamide 4-amino-5-[4-(1,3-benzodioxol-5-…

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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) 1.64 2.02 -11.43 3 9 0 110 431.518 6 ↓
Lo Low (pH 4.5-6) 1.64 4.22 -55.32 4 9 1 111 432.526 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-isobutyl-isothiazole-3-carboxamide 4-amino-5-[4-(1,3-benzodioxol-5-…

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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) 1.89 2.78 -11.2 3 9 0 110 445.545 6 ↓
Lo Low (pH 4.5-6) 1.89 4.98 -55.1 4 9 1 111 446.553 6 ↓

Parameters Provided:

ring.id = 516396
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 = 516396 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=516396&filter.purchasability=annotated

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