UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N,N'-bis(3,5-dimethoxybenzyl)-1-methyl-pyrazole-3,5-dicarboxamide N,N'-bis(3,5-dimethoxybenzyl)-1-…

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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) 2.13 3.54 -13.5 2 10 0 113 468.51 10 ↓

Analogs

2802272
2802272
6682299
6682299
27802
27802

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Popular Name: N,N'-bis(2-chlorobenzyl)-1-methyl-pyrazole-3,5-dicarboxamide N,N'-bis(2-chlorobenzyl)-1-methy…

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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) 3.31 -2.91 -10.53 2 6 0 76 417.296 6 ↓

Analogs

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Popular Name: N,N'-bis(3-fluorobenzyl)-1-methyl-pyrazole-3,5-dicarboxamide N,N'-bis(3-fluorobenzyl)-1-methy…

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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 6.46 -10.94 2 6 0 76 384.386 6 ↓

Analogs

6682299
6682299

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Popular Name: N,N'-bis(4-fluorobenzyl)-1-methyl-pyrazole-3,5-dicarboxamide N,N'-bis(4-fluorobenzyl)-1-methy…

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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) 2.38 6.46 -10.53 2 6 0 76 384.386 6 ↓

Analogs

6688910
6688910
36612406
36612406
36612407
36612407
36612408
36612408
36612409
36612409

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N,N'-bis(4-methylbenzyl)pyrazole-3,5-dicarboxamide 1-methyl-N,N'-bis(4-methylbenzyl…

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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) 2.95 7.68 -8.87 2 6 0 76 376.46 6 ↓

Analogs

21806773
21806773
2798254
2798254

Draw Identity 99% 90% 80% 70%

Popular Name: N,N'-bis(4-chlorobenzyl)-1-methyl-pyrazole-3,5-dicarboxamide N,N'-bis(4-chlorobenzyl)-1-methy…

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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) 3.40 -2.82 -9.35 2 6 0 76 417.296 6 ↓

Parameters Provided:

ring.id = 240412
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 = 240412 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=240412&filter.purchasability=annotated

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