UCSF
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Analogs

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Popular Name: N-benzyl-N-isopropyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide N-benzyl-N-isopropyl-2,4-dioxo-1…

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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) 1.21 2.61 -45.58 1 7 -1 102 337.359 4 ↓
Lo Low (pH 4.5-6) 0.75 4.54 -13.37 2 7 0 99 338.367 4 ↓

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-2,4-dioxo-N-pentyl-1H-pyrido[2,3-d]pyrimidine-6-carboxamide N-[(4-fluorophenyl)methyl]-2,4-d…

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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) 2.64 5.06 -40.27 1 7 -1 102 383.403 7 ↓
Lo Low (pH 4.5-6) 2.18 6.97 -9.99 2 7 0 99 384.411 7 ↓

Analogs

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Popular Name: N-allyl-N-benzyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide N-allyl-N-benzyl-2,4-dioxo-1H-py…

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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) 1.18 3.05 -40.51 1 7 -1 102 335.343 5 ↓
Lo Low (pH 4.5-6) 0.72 4.97 -11.38 2 7 0 99 336.351 5 ↓

Analogs

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Popular Name: N-[(2-hydroxyphenyl)methyl]-N-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide N-[(2-hydroxyphenyl)methyl]-N-me…

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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) 0.47 0.6 -41.08 2 8 -1 122 325.304 3 ↓
Lo Low (pH 4.5-6) 0.02 2.53 -10.78 3 8 0 119 326.312 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide N-[(1S)-1-(4-tert-butylphenyl)et…

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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) 3.02 3.34 -39.99 2 7 -1 111 365.413 4 ↓
Lo Low (pH 4.5-6) 2.57 5.28 -12.07 3 7 0 108 366.421 4 ↓

Analogs

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Popular Name: N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide N-[(1R)-1-(4-tert-butylphenyl)et…

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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) 3.02 3.33 -39.99 2 7 -1 111 365.413 4 ↓
Lo Low (pH 4.5-6) 2.57 5.27 -12.08 3 7 0 108 366.421 4 ↓

Parameters Provided:

ring.id = 32822
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 = 32822 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=32822&filter.purchasability=annotated

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