UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxyli (3R)-1-[2-[(5,7-dimethyl-[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) 0.79 9.63 -62.93 0 8 -1 104 348.408 4 ↓

Analogs

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Popular Name: (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxyli (3S)-1-[2-[(5,7-dimethyl-[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) 0.79 9.65 -62.92 0 8 -1 104 348.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[(5,7-dimethyl-[1,2,4]triaz…

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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) 0.79 9.64 -61.71 0 8 -1 104 348.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-2-carboxyli (2R)-1-[2-[(5,7-dimethyl-[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) -0.54 10.68 -71.48 0 8 -1 104 348.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-2-carboxyli (2S)-1-[2-[(5,7-dimethyl-[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) -0.54 10.61 -71.23 0 8 -1 104 348.408 4 ↓

Parameters Provided:

ring.id = 141384
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 = 141384 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=141384&filter.purchasability=annotated

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