UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 2.75 7.62 -6.94 1 3 0 38 233.34 4 ↓
Lo Low (pH 4.5-6) 2.75 8.08 -27.47 2 3 1 39 234.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.75 7.7 -6.87 1 3 0 38 233.34 4 ↓
Lo Low (pH 4.5-6) 2.75 8.16 -27.59 2 3 1 39 234.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(cyclopropylmethyl)propyl]thieno[3,2-d]pyrimidin-4-amine N-[(1S)-1-(cyclopropylmethyl)pro…

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) 3.29 8.51 -6.57 1 3 0 38 247.367 5 ↓
Lo Low (pH 4.5-6) 3.29 8.96 -27.48 2 3 1 39 248.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(cyclopropylmethyl)propyl]thieno[3,2-d]pyrimidin-4-amine N-[(1R)-1-(cyclopropylmethyl)pro…

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) 3.29 8.51 -6.54 1 3 0 38 247.367 5 ↓
Lo Low (pH 4.5-6) 3.29 8.97 -27.45 2 3 1 39 248.375 5 ↓

Parameters Provided:

ring.id = 387563
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 = 387563 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=387563&filter.purchasability=annotated

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