UCSF
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Analogs

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Popular Name: 3-[(1S)-1-cyclohexylethyl]-2-sulfanyl-thieno[2,3-d]pyrimidin-4-one 3-[(1S)-1-cyclohexylethyl]-2-sul…

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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) 3.45 8.69 -9.17 1 3 0 38 294.445 2 ↓
Hi High (pH 8-9.5) 3.91 7.72 -36.84 0 3 -1 41 293.437 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-cyclohexylethyl]-2-sulfanyl-thieno[2,3-d]pyrimidin-4-one 3-[(1R)-1-cyclohexylethyl]-2-sul…

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) 3.45 9.29 -9.73 1 3 0 38 294.445 2 ↓
Hi High (pH 8-9.5) 3.91 8.2 -37.96 0 3 -1 41 293.437 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-1-cyclohexylpropyl]-2-sulfanyl-thieno[2,3-d]pyrimidin-4-one 3-[(1S)-1-cyclohexylpropyl]-2-su…

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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) 3.95 9.47 -8.94 1 3 0 38 308.472 3 ↓
Hi High (pH 8-9.5) 4.41 9.2 -37.96 0 3 -1 41 307.464 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-cyclohexylpropyl]-2-sulfanyl-thieno[2,3-d]pyrimidin-4-one 3-[(1R)-1-cyclohexylpropyl]-2-su…

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) 3.95 10.24 -9.52 1 3 0 38 308.472 3 ↓
Hi High (pH 8-9.5) 4.41 7.38 -35.37 0 3 -1 41 307.464 3 ↓

Parameters Provided:

ring.id = 221726
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 = 221726 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221726&filter.purchasability=annotated

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