UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26547565
26547565
19091842
19091842
19840694
19840694

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Popular Name: 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperidine 4-[2-(3,5-dimethylpyrazol-1-yl)e…

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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) 1.49 5.76 -43.12 2 3 1 34 208.329 3 ↓

Analogs

43497850
43497850

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Popular Name: 4-[2-(4-methylpyrazol-1-yl)ethyl]piperidine 4-[2-(4-methylpyrazol-1-yl)ethyl…

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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) 1.42 5.38 -41.93 2 3 1 34 194.302 3 ↓

Analogs

49454653
49454653
36868329
36868329
30769336
30769336
4384216
4384216

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]piperidine 4-[2-(3,4,5-trimethylpyrazol-1-y…

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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) 1.87 6.39 -45.21 2 3 1 34 222.356 3 ↓
Lo Low (pH 4.5-6) 1.87 6.48 -79.22 3 3 2 36 223.364 3 ↓

Analogs

49454653
49454653
49454658
49454658
49454659
49454659
36868329
36868329
30769336
30769336

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(4-ethyl-3,5-dimethyl-pyrazol-1-yl)ethyl]piperidine 4-[2-(4-ethyl-3,5-dimethyl-pyraz…

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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) 2.33 7.13 -44.87 2 3 1 34 236.383 4 ↓
Lo Low (pH 4.5-6) 2.33 7.22 -79.58 3 3 2 36 237.391 4 ↓

Parameters Provided:

ring.id = 566514
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 = 566514 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=566514&filter.purchasability=annotated

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