UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25155892
25155892
25155898
25155898
25156081
25156081
25156087
25156087
42789099
42789099

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Popular Name: 2-benzyl-N-(2-diethylaminoethyl)-5-methyl-4-oxo-3H-thieno[5,4-d]pyrimidine-6-carboxamide 2-benzyl-N-(2-diethylaminoethyl)…

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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) 3.40 9 -47 3 6 1 79 399.54 8 ↓
Hi High (pH 8-9.5) 3.40 5.77 -23.26 2 6 0 78 398.532 8 ↓
Hi High (pH 8-9.5) 3.86 6.8 -68.27 2 6 0 82 398.532 8 ↓

Analogs

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Popular Name: 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzamide 3-[(5,6-dimethyl-4-oxo-3H-thieno…

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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) 2.20 4.65 -18.49 3 5 0 89 313.382 3 ↓

Analogs

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Popular Name: 3-[(5-ethyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzamide 3-[(5-ethyl-6-methyl-4-oxo-3H-th…

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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) 2.67 5.38 -18.33 3 5 0 89 327.409 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.43 5.53 -19.74 3 7 0 115 371.418 6 ↓
Hi High (pH 8-9.5) 2.89 3.31 -47.44 2 7 -1 118 370.41 6 ↓

Analogs

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Popular Name: 3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzamide 3-[(6-ethyl-4-oxo-3H-thieno[2,3-…

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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) 2.40 4.85 -18.55 3 5 0 89 313.382 4 ↓

Analogs

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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) 3.88 9.3 -14.41 1 6 0 81 386.473 7 ↓
Hi High (pH 8-9.5) 4.34 7.1 -44.38 0 6 -1 84 385.465 7 ↓

Analogs

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Popular Name: allyl allyl

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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 6.1 -19.56 3 7 0 115 383.429 7 ↓
Hi High (pH 8-9.5) 3.15 3.9 -47.32 2 7 -1 118 382.421 7 ↓

Analogs

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Popular Name: 5-ethyl-2-[(4-hydroxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one 5-ethyl-2-[(4-hydroxyphenyl)meth…

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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) 3.40 5.76 -13.44 2 4 0 66 300.383 3 ↓
Hi High (pH 8-9.5) 3.85 3.52 -46.91 1 4 -1 69 299.375 3 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.04 9.11 -12.44 1 5 0 72 342.42 5 ↓
Hi High (pH 8-9.5) 4.49 7.44 -41.61 0 5 -1 75 341.412 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.15 5.9 -15.2 2 6 0 92 344.392 5 ↓
Mid Mid (pH 6-8) 3.61 3.69 -41.64 1 6 -1 95 343.384 5 ↓

Analogs

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Popular Name: 2-[(4-hydroxyphenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide 2-[(4-hydroxyphenyl)methyl]-N,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) 2.14 2.67 -17.63 3 6 0 95 329.381 3 ↓
Mid Mid (pH 6-8) 2.60 0.44 -46.18 2 6 -1 98 328.373 3 ↓

Analogs

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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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) 3.46 8.33 -13.95 1 6 0 81 372.446 7 ↓
Hi High (pH 8-9.5) 3.91 6.93 -42.68 0 6 -1 84 371.438 7 ↓

Analogs

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Popular Name: allyl allyl

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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) 4.30 9.68 -12.18 1 5 0 72 354.431 6 ↓
Hi High (pH 8-9.5) 4.76 8.28 -40.49 0 5 -1 75 353.423 6 ↓

Analogs

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Popular Name: methyl 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) 2.78 4.98 -15.44 2 6 0 92 330.365 4 ↓
Mid Mid (pH 6-8) 3.24 2.77 -41.73 1 6 -1 95 329.357 4 ↓

Analogs

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Popular Name: 6-tert-butyl-2-[(2-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one 6-tert-butyl-2-[(2-methoxyphenyl…

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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) 4.76 8.56 -11.69 1 4 0 55 328.437 4 ↓

Analogs

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

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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) 3.83 8.54 -11.56 1 3 0 46 284.384 2 ↓

Analogs

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Popular Name: 6-ethyl-2-(m-tolylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one 6-ethyl-2-(m-tolylmethyl)-3H-thi…

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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) 4.03 8.74 -11.6 1 3 0 46 284.384 3 ↓

Analogs

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Popular Name: 2-[(3,5-difluorophenyl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one 2-[(3,5-difluorophenyl)methyl]-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) 3.44 7.3 -13.55 1 3 0 46 292.31 2 ↓

Parameters Provided:

ring.id = 110514
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 = 110514 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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