UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36636124
36636124
36636125
36636125

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[keto(dimethyl)BLAHyl]methylthio]-5,6,7,8-tetrahydro-1H-benzothiopheno[2,3-d]pyrimidin-4-one 2-[[keto(dimethyl)BLAHyl]methylt…

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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) 5.26 9.24 -29.02 1 6 0 81 488.685 3 ↓
Hi High (pH 8-9.5) 5.72 7.86 -56.49 0 6 -1 84 487.677 3 ↓

Analogs

36636124
36636124
36636125
36636125

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[keto(dimethyl)BLAHyl]methylthio]-5,6,7,8-tetrahydro-1H-benzothiopheno[2,3-d]pyrimidin-4-one 2-[[keto(dimethyl)BLAHyl]methylt…

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) 5.26 9.33 -33.59 1 6 0 81 488.685 3 ↓
Hi High (pH 8-9.5) 5.72 7.96 -61.77 0 6 -1 84 487.677 3 ↓

Parameters Provided:

ring.id = 230620
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 = 230620 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=230620&filter.purchasability=annotated

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