UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-ethylsulfonyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide 1-ethylsulfonyl-N-[(1-methylpyra…

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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) -0.25 2 -19.94 1 7 0 84 314.411 5 ↓

Analogs

37983316
37983316

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Popular Name: 1-mesyl-N-[(1-methylpyrazol-4-yl)methyl]isonipecotamide 1-mesyl-N-[(1-methylpyrazol-4-yl…

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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) -0.63 -5.07 -16.81 1 7 0 84 300.384 4 ↓

Analogs

37983316
37983316

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Popular Name: N-[(1-ethylpyrazol-4-yl)methyl]-1-mesyl-isonipecotamide N-[(1-ethylpyrazol-4-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) -0.25 -5.01 -16.61 1 7 0 84 314.411 5 ↓

Analogs

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Popular Name: N-[(1R)-1-(1-ethyl-5-methyl-pyrazol-4-yl)ethyl]-1-mesyl-isonipecotamide N-[(1R)-1-(1-ethyl-5-methyl-pyra…

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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) 0.53 -4.31 -16.8 1 7 0 84 342.465 5 ↓

Analogs

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Popular Name: N-[(1S)-1-(1-ethyl-5-methyl-pyrazol-4-yl)ethyl]-1-mesyl-isonipecotamide N-[(1S)-1-(1-ethyl-5-methyl-pyra…

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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) 0.53 -4.23 -20.71 1 7 0 84 342.465 5 ↓

Analogs

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Popular Name: N-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-1-mesyl-isonipecotamide N-[(1-ethyl-3-methyl-pyrazol-4-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) -0.03 -4.93 -16.79 1 7 0 84 328.438 5 ↓

Analogs

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Popular Name: N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-mesyl-isonipecotamide N-[(1,5-dimethylpyrazol-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) -0.41 -5.11 -17.2 1 7 0 84 314.411 4 ↓

Analogs

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Popular Name: N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-mesyl-isonipecotamide N-[(1,3-dimethylpyrazol-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) -0.41 -4.99 -17.04 1 7 0 84 314.411 4 ↓

Analogs

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Popular Name: N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-methyl-piperidine-4-carboxamide N-[(1R)-1-(1,5-dimethylpyrazol-4…

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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) 0.76 3.92 -43.32 3 5 1 64 265.381 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-methyl-piperidine-4-carboxamide N-[(1S)-1-(1,5-dimethylpyrazol-4…

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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) 0.76 3.88 -42.29 3 5 1 64 265.381 3 ↓

Analogs

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Popular Name: N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide N,4-dimethyl-N-[(1-methylpyrazol…

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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) -0.11 4.26 -46.49 2 5 1 55 251.354 3 ↓

Analogs

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Popular Name: 4-methyl-N-(1H-pyrazol-4-ylmethyl)piperidine-4-carboxamide 4-methyl-N-(1H-pyrazol-4-ylmethy…

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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) -0.09 1.38 -41.96 4 5 1 74 223.3 3 ↓

Analogs

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Popular Name: 4-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide 4-methyl-N-[(1-methylpyrazol-4-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) -0.02 2.69 -44.17 3 5 1 64 237.327 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-ethyl-piperidine-4-carboxamide N-[(1S)-1-(1,5-dimethylpyrazol-4…

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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) 1.09 4.4 -43.39 3 5 1 64 279.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-ethyl-piperidine-4-carboxamide N-[(1R)-1-(1,5-dimethylpyrazol-4…

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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) 1.09 4.4 -44.84 3 5 1 64 279.408 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-propyl-piperidine-4-carboxamide N-[(1S)-1-(1,5-dimethylpyrazol-4…

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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) 1.65 5.12 -44.95 3 5 1 64 293.435 5 ↓

Analogs

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Popular Name: N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-propyl-piperidine-4-carboxamide N-[(1R)-1-(1,5-dimethylpyrazol-4…

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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) 1.65 5.17 -45.12 3 5 1 64 293.435 5 ↓

Analogs

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Popular Name: 4-ethyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide 4-ethyl-N-methyl-N-[(1-methylpyr…

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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) 0.23 4.91 -41.25 2 5 1 55 265.381 4 ↓

Analogs

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Popular Name: N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-propyl-piperidine-4-carboxamide N-methyl-N-[(1-methylpyrazol-4-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) 0.78 5.53 -47.84 2 5 1 55 279.408 5 ↓

Analogs

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Popular Name: 4-ethyl-N-(1H-pyrazol-4-ylmethyl)piperidine-4-carboxamide 4-ethyl-N-(1H-pyrazol-4-ylmethyl…

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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 1.86 -43.17 4 5 1 74 237.327 4 ↓

Analogs

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Popular Name: 4-propyl-N-(1H-pyrazol-4-ylmethyl)piperidine-4-carboxamide 4-propyl-N-(1H-pyrazol-4-ylmethy…

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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) 0.80 2.63 -43.32 4 5 1 74 251.354 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide 4-ethyl-N-[(1-methylpyrazol-4-yl…

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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) 0.31 3.16 -45.85 3 5 1 64 251.354 4 ↓

Analogs

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Popular Name: N-[(1-methylpyrazol-4-yl)methyl]-4-propyl-piperidine-4-carboxamide N-[(1-methylpyrazol-4-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) 0.87 3.88 -43.71 3 5 1 64 265.381 5 ↓

Analogs

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Popular Name: N-methyl-N-(1H-pyrazol-4-ylmethyl)piperidine-4-carboxamide N-methyl-N-(1H-pyrazol-4-ylmethy…

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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) -0.42 2.87 -49.63 3 5 1 66 223.3 3 ↓

Analogs

37986606
37986606
37986610
37986610
37986892
37986892
37800714
37800714

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Popular Name: 1-acetyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide 1-acetyl-N-[(1-methylpyrazol-4-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) -0.64 3.5 -15.82 1 6 0 67 264.329 3 ↓

Analogs

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Popular Name: N-[(1-methylpyrazol-4-yl)methyl]-1-sulfamoyl-piperidine-4-carboxamide N-[(1-methylpyrazol-4-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) -1.24 -1.54 -19.6 3 8 0 110 301.372 4 ↓
Mid Mid (pH 6-8) -1.24 -1.05 -48 2 8 -1 108 300.364 4 ↓

Analogs

37800714
37800714

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Popular Name: N-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-ynyl-piperidine-4-carboxamide N-[(1-methylpyrazol-4-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) 0.16 3.41 -12.07 1 5 0 50 260.341 4 ↓
Mid Mid (pH 6-8) 0.16 5.7 -46.18 2 5 1 51 261.349 4 ↓

Parameters Provided:

ring.id = 56549
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 = 56549 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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