UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37786280
37786280
37786281
37786281

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Popular Name: 1-methyl-N-[(1R)-1-(4-pyridyl)ethyl]piperidin-4-amine 1-methyl-N-[(1R)-1-(4-pyridyl)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) 1.19 5.4 -37.96 2 3 1 29 220.34 3 ↓
Mid Mid (pH 6-8) 1.19 4.12 -43.96 2 3 1 33 220.34 3 ↓
Lo Low (pH 4.5-6) 1.19 6.54 -111.23 3 3 2 34 221.348 3 ↓

Analogs

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Popular Name: 1-methyl-N-[(1S)-1-(4-pyridyl)ethyl]piperidin-4-amine 1-methyl-N-[(1S)-1-(4-pyridyl)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) 1.19 5.28 -36.65 2 3 1 29 220.34 3 ↓
Mid Mid (pH 6-8) 1.19 4.05 -43.56 2 3 1 33 220.34 3 ↓
Lo Low (pH 4.5-6) 1.19 6.47 -110.03 3 3 2 34 221.348 3 ↓

Analogs

37786280
37786280
37786281
37786281

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Popular Name: 1-ethyl-N-[(1S)-1-(4-pyridyl)ethyl]piperidin-4-amine 1-ethyl-N-[(1S)-1-(4-pyridyl)eth…

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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) 1.56 6.08 -36.66 2 3 1 29 234.367 4 ↓
Mid Mid (pH 6-8) 1.56 4.71 -43.49 2 3 1 33 234.367 4 ↓
Lo Low (pH 4.5-6) 1.56 6.53 -75.93 3 3 2 31 235.375 4 ↓

Analogs

37786280
37786280
37786281
37786281

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-[(1R)-1-(4-pyridyl)ethyl]piperidin-4-amine 1-ethyl-N-[(1R)-1-(4-pyridyl)eth…

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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) 1.56 6.04 -35.94 2 3 1 29 234.367 4 ↓
Mid Mid (pH 6-8) 1.56 4.79 -43.8 2 3 1 33 234.367 4 ↓
Lo Low (pH 4.5-6) 1.56 6.5 -77.23 3 3 2 31 235.375 4 ↓

Analogs

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Popular Name: (1-Methyl-piperidin-4-yl)-pyridin-4-ylmethyl-amine (1-Methyl-piperidin-4-yl)-pyridi…

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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 4.53 -37.64 2 3 1 29 206.313 3 ↓
Lo Low (pH 4.5-6) 0.63 4.99 -76.86 3 3 2 31 207.321 3 ↓

Analogs

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Popular Name: N,N-dimethyl-2-[4-[[(1S)-1-(4-pyridyl)ethyl]amino]-1-piperidyl]acetamide N,N-dimethyl-2-[4-[[(1S)-1-(4-py…

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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) 0.10 4.42 -46.27 2 5 1 53 291.419 5 ↓
Hi High (pH 8-9.5) 0.10 3.38 -10.41 1 5 0 48 290.411 5 ↓
Mid Mid (pH 6-8) 0.10 5.57 -41.4 2 5 1 50 291.419 5 ↓

Analogs

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Popular Name: N,N-dimethyl-2-[4-[[(1R)-1-(4-pyridyl)ethyl]amino]-1-piperidyl]acetamide N,N-dimethyl-2-[4-[[(1R)-1-(4-py…

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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) 0.10 4.45 -47.34 2 5 1 53 291.419 5 ↓
Hi High (pH 8-9.5) 0.10 3.47 -10.9 1 5 0 48 290.411 5 ↓
Mid Mid (pH 6-8) 0.10 5.66 -43.3 2 5 1 50 291.419 5 ↓

Analogs

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Popular Name: 1-prop-2-ynyl-N-[(1S)-1-(4-pyridyl)ethyl]piperidin-4-amine 1-prop-2-ynyl-N-[(1S)-1-(4-pyrid…

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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) 1.35 5.23 -44.02 2 3 1 33 244.362 4 ↓

Analogs

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Popular Name: 1-prop-2-ynyl-N-[(1R)-1-(4-pyridyl)ethyl]piperidin-4-amine 1-prop-2-ynyl-N-[(1R)-1-(4-pyrid…

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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) 1.35 5.26 -44.44 2 3 1 33 244.362 4 ↓

Analogs

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Popular Name: 1-(3-methylbut-2-enyl)-N-[(1S)-1-(4-pyridyl)ethyl]piperidin-4-amine 1-(3-methylbut-2-enyl)-N-[(1S)-1…

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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) 2.86 7.93 -35.39 2 3 1 29 274.432 5 ↓
Mid Mid (pH 6-8) 2.86 6.7 -42.32 2 3 1 33 274.432 5 ↓
Lo Low (pH 4.5-6) 2.86 8.38 -81.38 3 3 2 31 275.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-methylbut-2-enyl)-N-[(1R)-1-(4-pyridyl)ethyl]piperidin-4-amine 1-(3-methylbut-2-enyl)-N-[(1R)-1…

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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) 2.86 8.05 -37.04 2 3 1 29 274.432 5 ↓
Mid Mid (pH 6-8) 2.86 6.73 -42.42 2 3 1 33 274.432 5 ↓
Lo Low (pH 4.5-6) 2.86 8.5 -77.36 3 3 2 31 275.44 5 ↓

Analogs

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Popular Name: 4-[[(1S)-1-(4-pyridyl)ethyl]amino]piperidine-1-carboxamide 4-[[(1S)-1-(4-pyridyl)ethyl]amin…

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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) 0.46 2.7 -53.09 4 5 1 76 249.338 3 ↓
Hi High (pH 8-9.5) 0.46 1.65 -10.96 3 5 0 71 248.33 3 ↓

Analogs

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Popular Name: 4-[[(1R)-1-(4-pyridyl)ethyl]amino]piperidine-1-carboxamide 4-[[(1R)-1-(4-pyridyl)ethyl]amin…

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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) 0.46 2.74 -54.47 4 5 1 76 249.338 3 ↓
Hi High (pH 8-9.5) 0.46 1.79 -12.48 3 5 0 71 248.33 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(4-pyridyl)ethyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-[(1S)-1-(4-pyridyl)ethyl]-1-(2…

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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) 2.11 5.24 -45.29 2 3 1 33 288.337 5 ↓

Analogs

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Popular Name: N-[(1R)-1-(4-pyridyl)ethyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-[(1R)-1-(4-pyridyl)ethyl]-1-(2…

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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) 2.11 5.28 -46.17 2 3 1 33 288.337 5 ↓

Analogs

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Popular Name: N,N-dimethyl-2-[4-(4-pyridylmethylamino)-1-piperidyl]acetamide N,N-dimethyl-2-[4-(4-pyridylmeth…

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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) -0.46 3.85 -50.13 2 5 1 53 277.392 5 ↓
Hi High (pH 8-9.5) -0.46 2.65 -11.04 1 5 0 48 276.384 5 ↓
Mid Mid (pH 6-8) -0.46 4.81 -43.77 2 5 1 50 277.392 5 ↓

Analogs

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Popular Name: 1-prop-2-ynyl-N-(4-pyridylmethyl)piperidin-4-amine 1-prop-2-ynyl-N-(4-pyridylmethyl…

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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) 0.79 4.65 -47.07 2 3 1 33 230.335 4 ↓

Analogs

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Popular Name: 1-(3-methylbut-2-enyl)-N-(4-pyridylmethyl)piperidin-4-amine 1-(3-methylbut-2-enyl)-N-(4-pyri…

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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) 2.30 7.19 -37.49 2 3 1 29 260.405 5 ↓
Mid Mid (pH 6-8) 2.30 6.12 -45.06 2 3 1 33 260.405 5 ↓
Lo Low (pH 4.5-6) 2.30 7.65 -77.8 3 3 2 31 261.413 5 ↓

Analogs

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Popular Name: 4-(4-pyridylmethylamino)piperidine-1-carboxamide 4-(4-pyridylmethylamino)piperidi…

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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) -0.10 2.13 -56.84 4 5 1 76 235.311 3 ↓
Hi High (pH 8-9.5) -0.10 0.92 -12.07 3 5 0 71 234.303 3 ↓

Analogs

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Popular Name: N-(4-pyridylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-(4-pyridylmethyl)-1-(2,2,2-tri…

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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) 1.55 4.68 -48.47 2 3 1 33 274.31 5 ↓

Parameters Provided:

ring.id = 23377
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 = 23377 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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