UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(8E)-8-(4-methoxybenzylidene)-4-(4-methoxyphenyl)-2-thioxo-1,3,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-6(2H)-yl]ethanone 1-[(8E)-8-(4-methoxybenzylidene)…

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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) 3.95 9.86 -19.88 2 6 0 63 435.549 4 ↓
Hi High (pH 8-9.5) 3.99 8.64 -51.78 1 6 -1 63 434.541 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(8E)-8-(4-methoxybenzylidene)-4-(4-methoxyphenyl)-2-thioxo-1,3,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-6(2H)-yl]ethanone 1-[(8E)-8-(4-methoxybenzylidene)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.95 9.91 -17.5 2 6 0 63 435.549 4 ↓
Hi High (pH 8-9.5) 3.99 8.7 -52.72 1 6 -1 63 434.541 4 ↓

Parameters Provided:

ring.id = 502960
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 = 502960 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=502960&filter.purchasability=annotated

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