UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[[(1S)-1-(2-thienyl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one 2-[[[(1S)-1-(2-thienyl)butyl]ami…

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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) 3.33 5.28 -24.01 2 4 0 58 319.455 6 ↓
Hi High (pH 8-9.5) 3.78 3.17 -49.32 1 4 -1 61 318.447 6 ↓
Mid Mid (pH 6-8) 3.33 6.69 -54.59 3 4 1 62 320.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(1R)-1-(2-thienyl)butyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one 2-[[[(1R)-1-(2-thienyl)butyl]ami…

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) 3.33 5.27 -25.09 2 4 0 58 319.455 6 ↓
Hi High (pH 8-9.5) 3.78 3.2 -49.45 1 4 -1 61 318.447 6 ↓
Mid Mid (pH 6-8) 3.33 6.7 -54.58 3 4 1 62 320.463 6 ↓

Parameters Provided:

ring.id = 582814
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 = 582814 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=582814&filter.purchasability=annotated

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