UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: N-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]thieno[3,2-d]pyrimidin-4-amine N-[(2S)-2-methyl-3-(2-methylimid…

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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) 1.79 8.69 -36.11 2 5 1 57 288.4 5 ↓
Mid Mid (pH 6-8) 1.79 8.22 -12.36 1 5 0 56 287.392 5 ↓
Lo Low (pH 4.5-6) 1.79 9.15 -72.15 3 5 2 58 289.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]thieno[3,2-d]pyrimidin-4-amine N-[(2R)-2-methyl-3-(2-methylimid…

Find On: PubMed — Wikipedia — Google

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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) 1.79 8.77 -36.17 2 5 1 57 288.4 5 ↓
Mid Mid (pH 6-8) 1.79 8.29 -12.35 1 5 0 56 287.392 5 ↓
Lo Low (pH 4.5-6) 1.79 9.22 -72.34 3 5 2 58 289.408 5 ↓

Parameters Provided:

ring.id = 543853
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 = 543853 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=543853&filter.purchasability=annotated

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