UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[methyl-[(1R)-1-(p-tolyl)ethyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one 2-[[methyl-[(1R)-1-(p-tolyl)ethy…

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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) 3.06 7.37 -10.9 1 4 0 49 313.426 4 ↓
Mid Mid (pH 6-8) 3.52 6.69 -43.59 1 4 0 53 313.426 4 ↓
Mid Mid (pH 6-8) 3.06 9.41 -47.63 2 4 1 50 314.434 4 ↓

Analogs

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Popular Name: 2-[[methyl-[(1S)-1-(p-tolyl)ethyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one 2-[[methyl-[(1S)-1-(p-tolyl)ethy…

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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) 3.06 7.41 -11.86 1 4 0 49 313.426 4 ↓
Mid Mid (pH 6-8) 3.52 6.69 -44.07 1 4 0 53 313.426 4 ↓
Mid Mid (pH 6-8) 3.06 9.39 -49.91 2 4 1 50 314.434 4 ↓

Analogs

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

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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) 2.46 6.48 -62.29 3 4 1 62 306.798 4 ↓
Hi High (pH 8-9.5) 2.46 5.11 -13.54 2 4 0 58 305.79 4 ↓
Hi High (pH 8-9.5) 2.92 2.49 -48.27 1 4 -1 61 304.782 4 ↓

Analogs

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

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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) 1.82 5.33 -53.77 3 5 1 72 302.379 5 ↓
Mid Mid (pH 6-8) 2.27 2.68 -48.85 2 5 0 75 301.371 5 ↓

Analogs

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

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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) 1.92 6 -56.07 3 4 1 62 290.343 4 ↓
Hi High (pH 8-9.5) 2.38 2 -52.46 1 4 -1 61 288.327 4 ↓
Mid Mid (pH 6-8) 1.92 4.62 -13.29 2 4 0 58 289.335 4 ↓

Analogs

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

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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 6.09 -70.73 3 4 1 62 308.333 4 ↓
Mid Mid (pH 6-8) 2.52 3.44 -59.27 2 4 0 65 307.325 4 ↓

Parameters Provided:

ring.id = 33896
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 = 33896 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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