UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3543857
3543857
12596066
12596066

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Popular Name: 2-[(4-isopentyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]ace 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) 3.99 13.05 -15.25 1 8 0 91 465.579 9 ↓

Analogs

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Popular Name: N-[(3-methoxyphenyl)methyl]-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetam N-[(3-methoxyphenyl)methyl]-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) 4.28 13.33 -15.25 1 8 0 91 465.579 10 ↓

Analogs

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Popular Name: (2S)-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]pr (2S)-N-[(4-fluorophenyl)methyl]-…

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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) 3.71 13.23 -13.62 1 7 0 81 439.516 7 ↓

Analogs

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Popular Name: (2R)-N-[(4-fluorophenyl)methyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]pr (2R)-N-[(4-fluorophenyl)methyl]-…

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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) 3.71 13.22 -13.66 1 7 0 81 439.516 7 ↓

Analogs

6910396
6910396
6910405
6910405

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Popular Name: (2S)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]-N-(p-tolylmethyl)propanamide (2S)-2-[(5-oxo-4-propyl-[1,2,4]t…

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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) 4.00 13.84 -12.46 1 7 0 81 435.553 7 ↓

Analogs

6910396
6910396
6910405
6910405

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]-N-(p-tolylmethyl)propanamide (2R)-2-[(5-oxo-4-propyl-[1,2,4]t…

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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) 4.00 13.83 -12.5 1 7 0 81 435.553 7 ↓

Parameters Provided:

ring.id = 95741
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 = 95741 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=95741&filter.purchasability=annotated

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