UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42577680
42577680
42577683
42577683
42577686
42577686

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Popular Name: N3-[(1S)-1-cyclohexylethyl]-2,5-dimethyl-pyrazole-3,4-diamine N3-[(1S)-1-cyclohexylethyl]-2,5-…

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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) 2.62 5.04 -5.85 3 4 0 56 236.363 3 ↓
Mid Mid (pH 6-8) 2.62 5.16 -24.75 4 4 1 57 237.371 3 ↓

Analogs

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Popular Name: N3-[(1R)-1-cyclohexylethyl]-2,5-dimethyl-pyrazole-3,4-diamine N3-[(1R)-1-cyclohexylethyl]-2,5-…

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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) 2.62 5.29 -4.65 3 4 0 56 236.363 3 ↓
Mid Mid (pH 6-8) 2.62 5.41 -24.67 4 4 1 57 237.371 3 ↓

Analogs

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Popular Name: N3-[(1S)-1-cyclohexylpropyl]-2,5-dimethyl-pyrazole-3,4-diamine N3-[(1S)-1-cyclohexylpropyl]-2,5…

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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) 3.15 5.77 -4.41 3 4 0 56 250.39 4 ↓
Mid Mid (pH 6-8) 3.15 5.9 -24.85 4 4 1 57 251.398 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N3-[(1R)-1-cyclohexylpropyl]-2,5-dimethyl-pyrazole-3,4-diamine N3-[(1R)-1-cyclohexylpropyl]-2,5…

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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) 3.15 5.37 -4.46 3 4 0 56 250.39 4 ↓
Mid Mid (pH 6-8) 3.15 5.49 -24.87 4 4 1 57 251.398 4 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclohexylethyl]-2,5-dimethyl-4-nitro-pyrazol-3-amine N-[(1S)-1-cyclohexylethyl]-2,5-d…

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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) 3.10 7.85 -7.17 1 6 0 76 266.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclohexylethyl]-2,5-dimethyl-4-nitro-pyrazol-3-amine N-[(1R)-1-cyclohexylethyl]-2,5-d…

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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) 3.10 8.27 -7.81 1 6 0 76 266.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-cyclohexylpropyl]-2,5-dimethyl-4-nitro-pyrazol-3-amine N-[(1S)-1-cyclohexylpropyl]-2,5-…

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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) 3.63 8.62 -7.24 1 6 0 76 280.372 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclohexylpropyl]-2,5-dimethyl-4-nitro-pyrazol-3-amine N-[(1R)-1-cyclohexylpropyl]-2,5-…

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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) 3.63 8.16 -6.31 1 6 0 76 280.372 5 ↓

Analogs

42804910
42804910
42804915
42804915
42804925
42804925

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Popular Name: 2,5-dimethyl-N-[(4-methylcyclohexyl)methyl]-4-nitro-pyrazol-3-amine 2,5-dimethyl-N-[(4-methylcyclohe…

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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) 2.54 7.61 -7.36 1 6 0 76 266.345 4 ↓

Parameters Provided:

ring.id = 220917
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 = 220917 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=220917&filter.purchasability=annotated

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