UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(1,3-diphenylpyrazol-4-yl)methyl]piperazin-2-one 4-[(1,3-diphenylpyrazol-4-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) 2.53 8.22 -15.78 1 5 0 50 332.407 4 ↓

Analogs

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Popular Name: (3S)-4-[[3-(3-methoxyphenyl)-1-phenyl-pyrazol-4-yl]methyl]-1,3-dimethyl-piperazin-2-one (3S)-4-[[3-(3-methoxyphenyl)-1-p…

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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) 2.64 9.71 -14.8 0 6 0 51 390.487 5 ↓

Analogs

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Popular Name: (3S)-4-[[3-(3-fluoro-4-methoxy-phenyl)-1-(o-tolyl)pyrazol-4-yl]methyl]-1,3-dimethyl-piperazin-2-one (3S)-4-[[3-(3-fluoro-4-methoxy-p…

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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) 3.37 10.74 -13.86 0 6 0 51 422.504 5 ↓

Analogs

12595071
12595071

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Popular Name: 4-[[3-(3-fluorophenyl)-1-(m-tolyl)pyrazol-4-yl]methyl]piperazin-2-one 4-[[3-(3-fluorophenyl)-1-(m-toly…

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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 8.95 -17.34 1 5 0 50 364.424 4 ↓

Analogs

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Popular Name: 4-[[3-(2-fluoro-4-methoxy-phenyl)-1-phenyl-pyrazol-4-yl]methyl]piperazin-2-one 4-[[3-(2-fluoro-4-methoxy-phenyl…

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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) 2.68 6.02 -21.08 1 6 0 59 380.423 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[3-(3-fluoro-4-methoxy-phenyl)-1-(o-tolyl)pyrazol-4-yl]methyl]piperazin-2-one 4-[[3-(3-fluoro-4-methoxy-phenyl…

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) 3.29 8.56 -18.2 1 6 0 59 394.45 5 ↓

Parameters Provided:

ring.id = 5363
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 = 5363 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=5363&filter.purchasability=annotated

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