UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-ethyl-4-(4-keto-2-thioxo-1H-quinazolin-3-yl)pyrazole-3-carboxamide 2-ethyl-4-(4-keto-2-thioxo-1H-qu…

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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) 0.55 3.81 -22.44 3 7 0 99 315.358 3 ↓
Mid Mid (pH 6-8) 1.27 3.37 -48.43 2 7 -1 96 314.35 3 ↓

Analogs

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Popular Name: 1-ethyl-4-(4-keto-2-thioxo-1H-quinazolin-3-yl)pyrazole-3-carboxamide 1-ethyl-4-(4-keto-2-thioxo-1H-qu…

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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) 0.55 4.22 -24.23 3 7 0 99 315.358 3 ↓
Mid Mid (pH 6-8) 1.27 3.78 -57.4 2 7 -1 96 314.35 3 ↓

Analogs

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Popular Name: 3-[1-(2-methoxyethyl)pyrazol-4-yl]-2-sulfanyl-quinazolin-4-one 3-[1-(2-methoxyethyl)pyrazol-4-y…

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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) 1.10 6.27 -14.98 1 6 0 65 302.359 4 ↓
Mid Mid (pH 6-8) 1.82 5.97 -43.13 0 6 -1 62 301.351 4 ↓

Parameters Provided:

ring.id = 237630
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 = 237630 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=237630&filter.purchasability=annotated

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