UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-hydroxyphenyl)methyl]benzamide 3-[(3,5-dimethylpyrazol-1-yl)met…

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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) 2.93 6.49 -16.92 2 5 0 67 335.407 5 ↓
Hi High (pH 8-9.5) 2.93 7.25 -56.6 1 5 -1 70 334.399 5 ↓

Analogs

28576943
28576943

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Popular Name: 3-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-N-[(2-fluorophenyl)methyl]benzamide 3-[(4-bromo-3,5-dimethyl-pyrazol…

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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) 3.85 9.9 -16.44 1 4 0 47 416.294 5 ↓

Analogs

27970746
27970746
27970313
27970313
27970311
27970311

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Popular Name: 3-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide 3-[(4-bromo-3,5-dimethyl-pyrazol…

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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) 3.76 9.18 -16.09 1 5 0 56 428.33 6 ↓

Analogs

27970303
27970303
2085725
2085725

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Popular Name: N-benzyl-3-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-N-methyl-benzamide N-benzyl-3-[(4-bromo-3,5-dimethy…

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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) 3.50 11.63 -17.66 0 4 0 38 412.331 5 ↓

Parameters Provided:

ring.id = 182260
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 = 182260 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=182260&filter.purchasability=annotated

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