UCSF
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Analogs

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Popular Name: (3S)-2-[2-[(4-allyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoq (3S)-2-[2-[(4-allyl-5-oxo-[1,2,4…

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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) 0.96 15.43 -64.54 0 9 -1 113 474.522 6 ↓

Analogs

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Popular Name: (3R)-2-[2-[(4-allyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoq (3R)-2-[2-[(4-allyl-5-oxo-[1,2,4…

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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) 0.96 15.44 -63.88 0 9 -1 113 474.522 6 ↓

Analogs

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Popular Name: (3R)-2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]-3,4-dihydro-1H-iso (3R)-2-[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) 0.32 13.94 -63.86 0 9 -1 113 448.484 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-[2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]-3,4-dihydro-1H-iso (3S)-2-[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) 0.32 13.93 -64.74 0 9 -1 113 448.484 4 ↓

Analogs

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Popular Name: (3R)-2-[2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoq (3R)-2-[2-[(4-butyl-5-oxo-[1,2,4…

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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) 1.76 16.39 -64.5 0 9 -1 113 490.565 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-[2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoq (3S)-2-[2-[(4-butyl-5-oxo-[1,2,4…

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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) 1.76 16.42 -64.49 0 9 -1 113 490.565 7 ↓

Parameters Provided:

ring.id = 116964
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 = 116964 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=116964&filter.purchasability=annotated

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