UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclohexanecarboxylic 1-[(5,7-dimethyl-[1,2,4]triazolo…

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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) 2.02 10.77 -58.28 0 6 -1 83 287.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexanecarboxylic 1-([1,2,4]triazolo[4,3-a]pyrimid…

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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) 1.36 10.04 -54.86 0 6 -1 83 259.289 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexyl]acetic 2-[1-([1,2,4]triazolo[4,3-a]pyri…

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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) 1.63 10.18 -69.08 0 6 -1 83 273.316 4 ↓
Lo Low (pH 4.5-6) 1.63 8.2 -18.3 1 6 0 80 274.324 4 ↓

Parameters Provided:

ring.id = 216923
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 = 216923 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=216923&filter.purchasability=annotated

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