UCSF
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Analogs

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Popular Name: 2-[(4-allyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanylmethyl]-6-methyl-4-oxo-3H-furo[5,4-d 2-[(4-allyl-5-oxo-[1,2,4]triazol…

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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) 2.03 9.94 -69.91 1 11 -1 151 463.455 6 ↓

Analogs

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Popular Name: 6-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanylmethyl]-4-oxo-3H-furo[5,4- 6-methyl-2-[(4-methyl-5-oxo-[1,2…

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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 8.46 -70.08 1 11 -1 151 437.417 4 ↓

Analogs

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Popular Name: 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanylmethyl]-6-methyl-4-oxo-3H-furo[5,4-d 2-[(4-butyl-5-oxo-[1,2,4]triazol…

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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) 2.83 10.93 -69.69 1 11 -1 151 479.498 7 ↓

Analogs

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Popular Name: 2-[(4-isopentyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanylmethyl]-6-methyl-4-oxo-3H-furo[5 2-[(4-isopentyl-5-oxo-[1,2,4]tri…

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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) 3.04 11.45 -69.53 1 11 -1 151 493.525 7 ↓

Analogs

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Popular Name: 2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanylmethyl]-6-methyl-4-oxo-3 2-[[4-(3-methoxypropyl)-5-oxo-[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) 1.64 9.22 -71.37 1 12 -1 160 495.497 8 ↓

Analogs

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Popular Name: 6-methyl-4-oxo-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanylmethyl]-3H-furo[5,4- 6-methyl-4-oxo-2-[(5-oxo-4-penty…

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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) 3.33 11.72 -69.53 1 11 -1 151 493.525 8 ↓

Parameters Provided:

ring.id = 116967
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 = 116967 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=116967&filter.purchasability=annotated

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