UCSF
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Analogs

12899391
12899391

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Popular Name: 2-[(3-cyclohexyl-4-keto-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl)thio]-N,N-dimethyl-acetamide 2-[(3-cyclohexyl-4-keto-5,6-dime…

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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) 3.14 -0.61 -11.69 0 5 0 55 379.551 4 ↓

Analogs

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Popular Name: 2-(acetonylthio)-3-cyclohexyl-5,6-dimethyl-thieno[2,3-d]pyrimidin-4-one 2-(acetonylthio)-3-cyclohexyl-5,…

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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) 3.78 -0.01 -10.53 0 4 0 51 350.509 4 ↓

Analogs

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Popular Name: 3-[(1R,2S)-2-hydroxycyclohexyl]-5,6-dimethyl-thieno[2,3-d]pyrimidin-4-one 3-[(1R,2S)-2-hydroxycyclohexyl]-…

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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) 2.17 4.37 -14.12 1 4 0 55 278.377 1 ↓

Analogs

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Popular Name: 3-[(1S,2S)-2-hydroxycyclohexyl]-5,6-dimethyl-thieno[2,3-d]pyrimidin-4-one 3-[(1S,2S)-2-hydroxycyclohexyl]-…

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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) 2.17 5.44 -14.8 1 4 0 55 278.377 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R,2R)-2-hydroxycyclohexyl]-5,6-dimethyl-thieno[2,3-d]pyrimidin-4-one 3-[(1R,2R)-2-hydroxycyclohexyl]-…

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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) 2.17 5.44 -14.83 1 4 0 55 278.377 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S,2R)-2-hydroxycyclohexyl]-5,6-dimethyl-thieno[2,3-d]pyrimidin-4-one 3-[(1S,2R)-2-hydroxycyclohexyl]-…

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) 2.17 5.81 -9.76 1 4 0 55 278.377 1 ↓

Parameters Provided:

ring.id = 222203
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 = 222203 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=222203&filter.purchasability=annotated

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