UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine N-[(1R)-1-(1,3,5-trimethylpyrazo…

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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) 2.06 7.09 -10.85 1 5 0 56 287.392 3 ↓
Lo Low (pH 4.5-6) 2.06 7.22 -34.41 2 5 1 57 288.4 3 ↓
Lo Low (pH 4.5-6) 2.06 7.54 -33.6 2 5 1 57 288.4 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine N-[(1S)-1-(1,3,5-trimethylpyrazo…

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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) 2.06 7.07 -11.37 1 5 0 56 287.392 3 ↓
Lo Low (pH 4.5-6) 2.06 7.2 -34.3 2 5 1 57 288.4 3 ↓
Lo Low (pH 4.5-6) 2.06 7.53 -34.13 2 5 1 57 288.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]thieno[3,2-d]pyrimidin-4-amine N-ethyl-N-[(1-methylpyrazol-4-yl…

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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) 1.68 7.63 -10.73 0 5 0 47 273.365 4 ↓
Lo Low (pH 4.5-6) 1.68 8.09 -32.64 1 5 1 48 274.373 4 ↓

Parameters Provided:

ring.id = 253659
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 = 253659 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=253659&filter.purchasability=annotated

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