UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11821313
11821313
36617940
36617940

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Popular Name: 2,5-dimethyl-N-[(3R)-1-(2-pyridylmethyl)-3-piperidyl]pyrazole-3-carboxamide 2,5-dimethyl-N-[(3R)-1-(2-pyridy…

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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) 0.69 -0.91 -45.84 2 6 1 64 314.413 4 ↓
Lo Low (pH 4.5-6) 0.69 -0.84 -119.82 3 6 2 65 315.421 4 ↓

Analogs

36617940
36617940
11821312
11821312

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dimethyl-N-[(3S)-1-(2-pyridylmethyl)-3-piperidyl]pyrazole-3-carboxamide 2,5-dimethyl-N-[(3S)-1-(2-pyridy…

Find On: PubMed — Wikipedia — Google

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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) 0.69 -1.14 -47.26 2 6 1 64 314.413 4 ↓
Lo Low (pH 4.5-6) 0.69 -1.09 -118.88 3 6 2 65 315.421 4 ↓

Parameters Provided:

ring.id = 54000
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 = 54000 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=54000&filter.purchasability=annotated

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