UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

23135412
23135412

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Popular Name: 1,3-dimethyl-N-(2-morpholinoethyl)pyrazole-4-carboxamide 1,3-dimethyl-N-(2-morpholinoethy…

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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) -0.39 -1.66 -50.43 2 6 1 61 253.326 4 ↓

Analogs

37842196
37842196

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Popular Name: N-(2-morpholinoethyl)-1H-pyrazole-4-carboxamide N-(2-morpholinoethyl)-1H-pyrazol…

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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) -0.68 -1.48 -10.65 2 6 0 70 224.264 4 ↓
Mid Mid (pH 6-8) -0.68 0.79 -45.55 3 6 1 71 225.272 4 ↓

Analogs

37841607
37841607

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Popular Name: 3,5-dimethyl-N-(2-morpholinoethyl)-1H-pyrazole-4-carboxamide 3,5-dimethyl-N-(2-morpholinoethy…

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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) -0.24 -0.4 -10.81 2 6 0 70 252.318 4 ↓
Mid Mid (pH 6-8) -0.24 1.86 -46.72 3 6 1 71 253.326 4 ↓

Analogs

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Popular Name: 3-methoxy-1-methyl-N-(2-morpholinoethyl)pyrazole-4-carboxamide 3-methoxy-1-methyl-N-(2-morpholi…

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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) -0.44 -1.88 -21.56 1 7 0 69 268.317 5 ↓

Analogs

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Popular Name: 3-ethoxy-1-ethyl-N-(2-morpholinoethyl)pyrazole-4-carboxamide 3-ethoxy-1-ethyl-N-(2-morpholino…

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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) 0.32 -0.04 -21.21 1 7 0 69 296.371 7 ↓

Analogs

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Popular Name: 5-methyl-N-[(2S)-4-methyl-2-morpholino-pentyl]-1H-pyrazole-4-carboxamide 5-methyl-N-[(2S)-4-methyl-2-morp…

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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) 1.18 2 -9.54 2 6 0 70 294.399 6 ↓
Lo Low (pH 4.5-6) 1.18 3.88 -51.1 3 6 1 71 295.407 6 ↓

Analogs

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Popular Name: N-(2-methyl-2-morpholino-propyl)-1H-pyrazole-4-carboxamide N-(2-methyl-2-morpholino-propyl)…

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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) 0.13 -0.04 -8.76 2 6 0 70 252.318 4 ↓
Mid Mid (pH 6-8) 0.13 1.91 -41.55 3 6 1 71 253.326 4 ↓

Analogs

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Popular Name: N-[(2S)-4-methyl-2-morpholino-pentyl]-1H-pyrazole-4-carboxamide N-[(2S)-4-methyl-2-morpholino-pe…

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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) 0.96 1.4 -10.39 2 6 0 70 280.372 6 ↓
Mid Mid (pH 6-8) 0.96 3.31 -44.64 3 6 1 71 281.38 6 ↓

Analogs

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Popular Name: N-[(2R)-4-methyl-2-morpholino-pentyl]-1H-pyrazole-4-carboxamide N-[(2R)-4-methyl-2-morpholino-pe…

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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) 0.96 1.24 -8.86 2 6 0 70 280.372 6 ↓
Mid Mid (pH 6-8) 0.96 4.11 -44.89 3 6 1 71 281.38 6 ↓

Analogs

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Popular Name: N-[(1S)-1-methyl-2-morpholino-ethyl]-1H-pyrazole-4-carboxamide N-[(1S)-1-methyl-2-morpholino-et…

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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) -0.35 -0.33 -10.04 2 6 0 70 238.291 4 ↓
Mid Mid (pH 6-8) -0.35 2.04 -44.86 3 6 1 71 239.299 4 ↓

Analogs

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Popular Name: N-[(1R)-1-methyl-2-morpholino-ethyl]-1H-pyrazole-4-carboxamide N-[(1R)-1-methyl-2-morpholino-et…

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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) -0.35 -0.39 -9.75 2 6 0 70 238.291 4 ↓
Mid Mid (pH 6-8) -0.35 2 -44.99 3 6 1 71 239.299 4 ↓

Analogs

36165665
36165665

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Popular Name: N-(2-cyanoethyl)-N-(2-morpholinoethyl)-1H-pyrazole-4-carboxamide N-(2-cyanoethyl)-N-(2-morpholino…

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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) -1.45 1.72 -13.96 1 7 0 85 277.328 6 ↓
Mid Mid (pH 6-8) -1.45 3.87 -56.94 2 7 1 86 278.336 6 ↓

Parameters Provided:

ring.id = 74340
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 = 74340 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74340&filter.purchasability=annotated

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