UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-1-[2-[[5-oxo-4-(p-tolylmethyl)-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidine (3R)-1-[2-[[5-oxo-4-(p-tolylmeth…

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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) 3.21 15.22 -57.7 0 9 -1 113 490.565 6 ↓

Analogs

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Popular Name: (3S)-1-[2-[[5-oxo-4-(p-tolylmethyl)-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidine (3S)-1-[2-[[5-oxo-4-(p-tolylmeth…

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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) 3.21 15.23 -57.68 0 9 -1 113 490.565 6 ↓

Analogs

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Popular Name: (2R)-1-[2-[[5-oxo-4-(p-tolylmethyl)-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidine (2R)-1-[2-[[5-oxo-4-(p-tolylmeth…

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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) 1.88 16.26 -65.89 0 9 -1 113 490.565 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[5-oxo-4-(p-tolylmethyl)-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidine (2S)-1-[2-[[5-oxo-4-(p-tolylmeth…

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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) 1.88 16.19 -65.7 0 9 -1 113 490.565 6 ↓

Analogs

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Popular Name: (3R)-1-[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-3-carbox (3R)-1-[2-[(4-benzyl-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) 2.77 14.54 -57.64 0 9 -1 113 476.538 6 ↓

Analogs

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Popular Name: (3S)-1-[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-3-carbox (3S)-1-[2-[(4-benzyl-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) 2.77 14.56 -57.68 0 9 -1 113 476.538 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[(4-benzyl-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) 2.77 14.55 -55.9 0 9 -1 113 476.538 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-2-carbox (2S)-1-[2-[(4-benzyl-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) 1.43 15.52 -65.51 0 9 -1 113 476.538 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-2-carbox (2R)-1-[2-[(4-benzyl-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) 1.43 15.58 -65.74 0 9 -1 113 476.538 6 ↓

Parameters Provided:

ring.id = 118785
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 = 118785 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=118785&filter.purchasability=annotated

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