UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(4-dimethylaminophenyl)-2-sulfanyl-thieno[2,3-d]pyrimidin-4-one 3-(4-dimethylaminophenyl)-2-sulf…

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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 8.09 -14.78 1 4 0 41 303.412 2 ↓

Analogs

2619152
2619152

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

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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) 4.17 10.05 -10.95 1 3 0 38 357.287 1 ↓
Hi High (pH 8-9.5) 4.62 8.87 -37.62 0 3 -1 41 356.279 1 ↓

Analogs

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Popular Name: 3-[3-(methoxymethyl)phenyl]-2-sulfanyl-thieno[2,3-d]pyrimidin-4-one 3-[3-(methoxymethyl)phenyl]-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) 2.22 7.4 -15.7 1 4 0 47 304.396 3 ↓
Mid Mid (pH 6-8) 2.67 6.09 -46.32 0 4 -1 50 303.388 3 ↓

Analogs

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Popular Name: 3-[2-(methoxymethyl)phenyl]-2-sulfanyl-thieno[2,3-d]pyrimidin-4-one 3-[2-(methoxymethyl)phenyl]-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) 2.19 7.83 -14.77 1 4 0 47 304.396 3 ↓
Mid Mid (pH 6-8) 2.65 6.52 -43.96 0 4 -1 50 303.388 3 ↓

Analogs

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Popular Name: 3-(4-methoxy-3-methyl-phenyl)-2-sulfanyl-thieno[2,3-d]pyrimidin-4-one 3-(4-methoxy-3-methyl-phenyl)-2-…

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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) 2.72 7.71 -14.52 1 4 0 47 304.396 2 ↓
Mid Mid (pH 6-8) 3.18 6.41 -43.48 0 4 -1 50 303.388 2 ↓

Analogs

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Popular Name: 3-(2-propylphenyl)-2-sulfanyl-thieno[2,3-d]pyrimidin-4-one 3-(2-propylphenyl)-2-sulfanyl-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) 3.54 9.57 -13.44 1 3 0 38 302.424 3 ↓
Mid Mid (pH 6-8) 4.00 8.26 -43.33 0 3 -1 41 301.416 3 ↓

Analogs

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Popular Name: 3-(3-ethoxyphenyl)-2-sulfanyl-thieno[2,3-d]pyrimidin-4-one 3-(3-ethoxyphenyl)-2-sulfanyl-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) 2.69 7.89 -15.82 1 4 0 47 304.396 3 ↓
Mid Mid (pH 6-8) 3.15 6.59 -46.36 0 4 -1 50 303.388 3 ↓

Analogs

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Popular Name: 3-(5-bromo-2-methoxy-phenyl)-2-sulfanyl-thieno[2,3-d]pyrimidin-4-one 3-(5-bromo-2-methoxy-phenyl)-2-s…

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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) 3.29 7.72 -15.66 1 4 0 47 369.265 2 ↓
Mid Mid (pH 6-8) 3.75 6.42 -45.9 0 4 -1 50 368.257 2 ↓

Analogs

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Popular Name: 3-(4-fluoro-2-methoxy-phenyl)-2-sulfanyl-thieno[2,3-d]pyrimidin-4-one 3-(4-fluoro-2-methoxy-phenyl)-2-…

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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 7.16 -14.71 1 4 0 47 308.359 2 ↓
Mid Mid (pH 6-8) 2.89 5.87 -43.19 0 4 -1 50 307.351 2 ↓

Parameters Provided:

ring.id = 91806
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 = 91806 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=91806&filter.purchasability=annotated

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