UCSF
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Analogs

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Popular Name: 2-[(2-methoxyethyl-oxo-BLAHyl)sulfanylmethyl]-6-methyl-4-oxo-3H-furo[5,4-d]pyrimidine-5-carboxylic 2-[(2-methoxyethyl-oxo-BLAHyl)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) 1.96 9.09 -67.91 1 10 -1 143 487.539 7 ↓
Hi High (pH 8-9.5) 2.42 6.63 -128.25 0 10 -2 146 486.531 7 ↓

Analogs

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Popular Name: 2-[(butyl-oxo-BLAHyl)sulfanylmethyl]-6-methyl-4-oxo-3H-furo[5,4-d]pyrimidine-5-carboxylic 2-[(butyl-oxo-BLAHyl)sulfanylmet…

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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) 3.41 10.91 -65.32 1 9 -1 134 485.567 7 ↓
Hi High (pH 8-9.5) 3.87 8.43 -126.52 0 9 -2 137 484.559 7 ↓

Analogs

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Popular Name: 6-methyl-4-oxo-2-[(oxo-propyl-BLAHyl)sulfanylmethyl]-3H-furo[5,4-d]pyrimidine-5-carboxylic 6-methyl-4-oxo-2-[(oxo-propyl-BL…

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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) 2.85 10.13 -65.39 1 9 -1 134 471.54 6 ↓
Hi High (pH 8-9.5) 3.31 7.65 -126.47 0 9 -2 137 470.532 6 ↓

Analogs

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Popular Name: 2-[(allyl-oxo-BLAHyl)sulfanylmethyl]-6-methyl-4-oxo-3H-furo[5,4-d]pyrimidine-5-carboxylic 2-[(allyl-oxo-BLAHyl)sulfanylmet…

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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) 2.62 9.97 -65.36 1 9 -1 134 469.524 6 ↓
Hi High (pH 8-9.5) 3.08 7.51 -127.02 0 9 -2 137 468.516 6 ↓

Analogs

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Popular Name: 6-methyl-2-[(methyl-oxo-BLAHyl)sulfanylmethyl]-4-oxo-3H-furo[5,4-d]pyrimidine-5-carboxylic 6-methyl-2-[(methyl-oxo-BLAHyl)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) 1.97 8.45 -65.92 1 9 -1 134 443.486 4 ↓
Hi High (pH 8-9.5) 2.43 5.98 -126.97 0 9 -2 137 442.478 4 ↓

Parameters Provided:

ring.id = 134376
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 = 134376 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=134376&filter.purchasability=annotated

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