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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-morpholino-ethanamine N-[[1-(1-ethylpropyl)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) 1.80 4.42 -39.82 2 5 1 47 281.424 8 ↓
Hi High (pH 8-9.5) 1.80 3.06 -6.8 1 5 0 42 280.416 8 ↓
Lo Low (pH 4.5-6) 1.80 6.68 -115.33 3 5 2 48 282.432 8 ↓

Analogs

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Popular Name: (2S)-N-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-1-morpholino-propan-2-amine (2S)-N-[[1-[(1R)-1-methylpropyl]…

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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) 1.63 4.71 -35.81 2 5 1 47 281.424 7 ↓
Hi High (pH 8-9.5) 1.63 3.1 -7 1 5 0 42 280.416 7 ↓
Lo Low (pH 4.5-6) 1.63 6.53 -112.6 3 5 2 48 282.432 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-1-morpholino-propan-2-amine (2S)-N-[[1-[(1S)-1-methylpropyl]…

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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) 1.63 4.69 -35.87 2 5 1 47 281.424 7 ↓
Hi High (pH 8-9.5) 1.63 3.08 -7.04 1 5 0 42 280.416 7 ↓
Lo Low (pH 4.5-6) 1.63 6.51 -112.67 3 5 2 48 282.432 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-1-morpholino-propan-2-amine (2R)-N-[[1-[(1R)-1-methylpropyl]…

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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) 1.63 4.68 -35.85 2 5 1 47 281.424 7 ↓
Hi High (pH 8-9.5) 1.63 3.61 -6.54 1 5 0 42 280.416 7 ↓
Lo Low (pH 4.5-6) 1.63 6.57 -114.78 3 5 2 48 282.432 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-1-morpholino-propan-2-amine (2R)-N-[[1-[(1S)-1-methylpropyl]…

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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) 1.63 4.65 -35.89 2 5 1 47 281.424 7 ↓
Hi High (pH 8-9.5) 1.63 3.59 -6.52 1 5 0 42 280.416 7 ↓
Lo Low (pH 4.5-6) 1.63 6.54 -114.86 3 5 2 48 282.432 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-1-morpholino-propan-2-amine (2S)-N-[[1-(1-ethylpropyl)pyrazo…

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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 5.43 -35.5 2 5 1 47 295.451 8 ↓
Hi High (pH 8-9.5) 2.13 3.81 -6.73 1 5 0 42 294.443 8 ↓
Lo Low (pH 4.5-6) 2.13 7.52 -112.55 3 5 2 48 296.459 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-1-morpholino-propan-2-amine (2R)-N-[[1-(1-ethylpropyl)pyrazo…

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) 2.13 5.45 -35.37 2 5 1 47 295.451 8 ↓
Hi High (pH 8-9.5) 2.13 4.33 -6.18 1 5 0 42 294.443 8 ↓
Lo Low (pH 4.5-6) 2.13 7.51 -114.62 3 5 2 48 296.459 8 ↓

Parameters Provided:

ring.id = 436949
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 = 436949 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=436949&filter.purchasability=annotated

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