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Analogs

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Popular Name: 1-[(2-methylpyrazol-3-yl)methyl]piperazine 1-[(2-methylpyrazol-3-yl)methyl]…

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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) -0.28 1.05 -44.95 2 4 1 38 181.263 2 ↓
Hi High (pH 8-9.5) -0.28 -0.3 -5.55 1 4 0 33 180.255 2 ↓

Analogs

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Popular Name: 1-[(2,5-dimethylpyrazol-3-yl)methyl]piperazine 1-[(2,5-dimethylpyrazol-3-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) -0.05 1.65 -45.06 2 4 1 38 195.29 2 ↓
Hi High (pH 8-9.5) -0.05 0.3 -6.11 1 4 0 33 194.282 2 ↓

Analogs

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Popular Name: 1-[[2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]piperazine 1-[[2-ethyl-5-(trifluoromethyl)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) 1.24 2.85 -48.31 2 4 1 38 263.287 4 ↓
Hi High (pH 8-9.5) 1.24 1.51 -5.9 1 4 0 33 262.279 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-ethylpyrazol-3-yl)methyl]piperazine 1-[(2-ethylpyrazol-3-yl)methyl]p…

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Activity (Go SEA)

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) 0.10 1.89 -45.16 2 4 1 38 195.29 3 ↓
Hi High (pH 8-9.5) 0.10 0.54 -5.34 1 4 0 33 194.282 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-ethyl-5-methyl-pyrazol-3-yl)methyl]piperazine 1-[(2-ethyl-5-methyl-pyrazol-3-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.32 2.46 -45.58 2 4 1 38 209.317 3 ↓
Hi High (pH 8-9.5) 0.32 1.12 -5.83 1 4 0 33 208.309 3 ↓

Parameters Provided:

ring.id = 124535
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 = 124535 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=124535&filter.purchasability=annotated

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