UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one 2-[[[(1S)-1-cyclohexylethyl]amin…

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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) 3.03 6.66 -53.11 3 4 1 62 292.428 4 ↓
Mid Mid (pH 6-8) 3.48 4.05 -46.5 2 4 0 65 291.42 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(1R)-1-cyclohexylethyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one 2-[[[(1R)-1-cyclohexylethyl]amin…

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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) 3.03 6.54 -53.82 3 4 1 62 292.428 4 ↓
Mid Mid (pH 6-8) 3.48 3.91 -47.37 2 4 0 65 291.42 4 ↓

Analogs

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Popular Name: 2-[[[(1S)-1-cyclohexylpropyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one 2-[[[(1S)-1-cyclohexylpropyl]ami…

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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) 3.56 7.34 -52.61 3 4 1 62 306.455 5 ↓
Mid Mid (pH 6-8) 4.02 4.72 -46.33 2 4 0 65 305.447 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(1R)-1-cyclohexylpropyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one 2-[[[(1R)-1-cyclohexylpropyl]ami…

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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) 3.56 7.31 -52.78 3 4 1 62 306.455 5 ↓
Mid Mid (pH 6-8) 4.02 4.69 -45.27 2 4 0 65 305.447 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(cyclohexylmethylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one 2-[(cyclohexylmethylamino)methyl…

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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) 2.70 6.3 -56.63 3 4 1 62 278.401 4 ↓
Mid Mid (pH 6-8) 2.70 4.38 -21.39 2 4 0 58 277.393 4 ↓

Parameters Provided:

ring.id = 221390
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 = 221390 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221390&filter.purchasability=annotated

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