UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36615521
36615521

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Popular Name: 5-[(4-bromo-2-methyl-pyrazol-3-yl)methyl-methyl-carbamoyl]-1-methyl-pyrazole-4-carboxylic 5-[(4-bromo-2-methyl-pyrazol-3-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) 0.39 3.64 -54.12 0 8 -1 96 355.172 4 ↓

Analogs

36615420
36615420

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Popular Name: 5-[(4-chloro-2-ethyl-pyrazol-3-yl)methyl-methyl-carbamoyl]-1-methyl-pyrazole-4-carboxylic 5-[(4-chloro-2-ethyl-pyrazol-3-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) 0.63 4.26 -54.82 0 8 -1 96 324.748 5 ↓

Analogs

36615521
36615521

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-bromo-2-ethyl-pyrazol-3-yl)methyl-methyl-carbamoyl]-1-methyl-pyrazole-4-carboxylic 5-[(4-bromo-2-ethyl-pyrazol-3-yl…

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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) 0.76 4.36 -54.83 0 8 -1 96 369.199 5 ↓

Analogs

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Popular Name: 2-(difluoromethyl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]pyrazole-3-carboxamide 2-(difluoromethyl)-N-methyl-N-[(…

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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) 0.71 3.91 -14.34 0 6 0 56 269.255 4 ↓

Analogs

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Popular Name: 2-(difluoromethyl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methyl-pyrazole-3-carboxamide 2-(difluoromethyl)-N-[(2-ethylpy…

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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) 1.08 2.16 -13.98 0 6 0 55 283.282 5 ↓

Parameters Provided:

ring.id = 73939
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 = 73939 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=73939&filter.purchasability=annotated

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