UCSF
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Analogs

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Popular Name: 3-(4-chlorophenyl)-6-methyl-2,5-dithioxo-2,3,5,6-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one 3-(4-chlorophenyl)-6-methyl-2,5-…

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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) 2.08 9.63 -8.86 1 4 0 43 341.87 1 ↓
Hi High (pH 8-9.5) 2.53 8.33 -28.97 0 4 -1 46 340.862 1 ↓

Analogs

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Popular Name: 6-methyl-3-(4-methylphenyl)-2,5-dithioxo-2,3,5,6-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one 6-methyl-3-(4-methylphenyl)-2,5-…

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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) 1.84 9.87 -9.14 1 4 0 43 321.452 1 ↓
Mid Mid (pH 6-8) 2.30 8.59 -31.88 0 4 -1 46 320.444 1 ↓

Analogs

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Popular Name: 3-(3,4-dimethylphenyl)-5-sulfanyl-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one 3-(3,4-dimethylphenyl)-5-sulfany…

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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) 2.37 8.65 -9.74 2 4 0 54 321.452 1 ↓
Mid Mid (pH 6-8) 2.82 7.34 -31.64 1 4 -1 57 320.444 1 ↓

Analogs

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Popular Name: 3-(4-methoxyphenyl)-5-sulfanyl-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one 3-(4-methoxyphenyl)-5-sulfanyl-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) 1.39 6.71 -10.72 2 5 0 63 323.424 2 ↓
Mid Mid (pH 6-8) 1.84 5.4 -30.76 1 5 -1 66 322.416 2 ↓

Analogs

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Popular Name: 3-(3-methoxyphenyl)-6-methyl-2,5-dithioxo-2,3,5,6-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one 3-(3-methoxyphenyl)-6-methyl-2,5…

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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) 1.64 8.41 -10.65 1 5 0 52 337.451 2 ↓
Hi High (pH 8-9.5) 2.10 7.11 -33.92 0 5 -1 55 336.443 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methylphenyl)-2,5-dithioxo-2,3,5,6-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one 3-(4-methylphenyl)-2,5-dithioxo-…

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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) 1.78 8.1 -9.84 2 4 0 54 307.425 1 ↓
Mid Mid (pH 6-8) 2.23 6.79 -31.03 1 4 -1 57 306.417 1 ↓

Parameters Provided:

ring.id = 502995
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 = 502995 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=502995&filter.purchasability=annotated

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