UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1S)-1-(3-thienyl)ethyl]thieno[3,2-d]pyrimidin-4-amine N-[(1S)-1-(3-thienyl)ethyl]thien…

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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) 2.82 7.24 -7.5 1 3 0 38 261.375 3 ↓
Lo Low (pH 4.5-6) 2.82 7.7 -29.61 2 3 1 39 262.383 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(3-thienyl)ethyl]thieno[3,2-d]pyrimidin-4-amine N-[(1R)-1-(3-thienyl)ethyl]thien…

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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) 2.82 7.24 -7.51 1 3 0 38 261.375 3 ↓
Lo Low (pH 4.5-6) 2.82 7.7 -29.6 2 3 1 39 262.383 3 ↓

Analogs

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Popular Name: N-[(5-bromo-3-thienyl)methyl]-N-methyl-thieno[3,2-d]pyrimidin-4-amine N-[(5-bromo-3-thienyl)methyl]-N-…

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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) 3.44 8.79 -7.59 0 3 0 29 340.271 3 ↓
Lo Low (pH 4.5-6) 3.44 9.25 -30.88 1 3 1 30 341.279 3 ↓

Parameters Provided:

ring.id = 212033
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 = 212033 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=212033&filter.purchasability=annotated

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