UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-methyl-2-(2-pyridyl)-3-piperidyl]methanamine [(2R,3R)-1-methyl-2-(2-pyridyl)-…

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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) 0.33 2.89 -40.44 3 3 1 44 206.313 2 ↓
Mid Mid (pH 6-8) 0.33 4.79 -97.17 4 3 2 45 207.321 2 ↓
Mid Mid (pH 6-8) 0.33 2.77 -94.44 4 3 2 45 207.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-methyl-2-(2-pyridyl)-3-piperidyl]methanamine [(2R,3S)-1-methyl-2-(2-pyridyl)-…

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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) 0.33 1.77 -42.25 3 3 1 44 206.313 2 ↓
Mid Mid (pH 6-8) 0.33 4.08 -95.61 4 3 2 45 207.321 2 ↓
Mid Mid (pH 6-8) 0.33 2.74 -99.08 4 3 2 45 207.321 2 ↓

Analogs

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Popular Name: N-methyl-1-[(2S,3S)-1-methyl-2-(2-pyridyl)-3-piperidyl]methanamine N-methyl-1-[(2S,3S)-1-methyl-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) 1.31 4.76 -35.62 2 3 1 33 220.34 3 ↓
Mid Mid (pH 6-8) 1.31 6.69 -92.52 3 3 2 34 221.348 3 ↓
Mid Mid (pH 6-8) 1.31 4.64 -89.62 3 3 2 34 221.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3R)-1-methyl-2-(2-pyridyl)-3-piperidyl]methanamine N-methyl-1-[(2S,3R)-1-methyl-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) 1.31 3.62 -37.39 2 3 1 33 220.34 3 ↓
Mid Mid (pH 6-8) 1.31 5.95 -91.22 3 3 2 34 221.348 3 ↓
Mid Mid (pH 6-8) 1.31 4.63 -93.95 3 3 2 34 221.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-ethyl-2-(2-pyridyl)-3-piperidyl]methanamine [(2R,3R)-1-ethyl-2-(2-pyridyl)-3…

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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) 0.71 3.62 -40.3 3 3 1 44 220.34 3 ↓
Mid Mid (pH 6-8) 0.71 5.43 -96.78 4 3 2 45 221.348 3 ↓
Mid Mid (pH 6-8) 0.71 3.52 -95.23 4 3 2 45 221.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-ethyl-2-(2-pyridyl)-3-piperidyl]methanamine [(2R,3S)-1-ethyl-2-(2-pyridyl)-3…

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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) 0.71 2.53 -42.04 3 3 1 44 220.34 3 ↓
Mid Mid (pH 6-8) 0.71 3.51 -99.71 4 3 2 45 221.348 3 ↓
Mid Mid (pH 6-8) 0.71 5.22 -97.86 4 3 2 45 221.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-methyl-2-(2-pyridyl)piperidin-3-amine (2R,3S)-1-methyl-2-(2-pyridyl)pi…

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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 2.57 -30.56 3 3 1 44 192.286 1 ↓
Hi High (pH 8-9.5) 0.02 1.85 -3.82 2 3 0 42 191.278 1 ↓
Lo Low (pH 4.5-6) 0.02 2.66 -95.83 4 3 2 45 193.294 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-methyl-2-(2-pyridyl)piperidin-3-amine (2R,3R)-1-methyl-2-(2-pyridyl)pi…

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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 1.14 -38.33 3 3 1 44 192.286 1 ↓
Hi High (pH 8-9.5) 0.02 0.89 -4.67 2 3 0 42 191.278 1 ↓
Lo Low (pH 4.5-6) 0.02 2.1 -102.57 4 3 2 45 193.294 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-ethyl-2-(2-pyridyl)piperidin-3-amine (2R,3S)-1-ethyl-2-(2-pyridyl)pip…

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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) 0.40 3.32 -30.6 3 3 1 44 206.313 2 ↓
Hi High (pH 8-9.5) 0.40 2.59 -3.6 2 3 0 42 205.305 2 ↓
Hi High (pH 8-9.5) 0.40 4.84 -25.3 3 3 1 43 206.313 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-ethyl-2-(2-pyridyl)piperidin-3-amine (2R,3R)-1-ethyl-2-(2-pyridyl)pip…

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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) 0.40 1.9 -38.29 3 3 1 44 206.313 2 ↓
Hi High (pH 8-9.5) 0.40 4.54 -27.69 3 3 1 43 206.313 2 ↓
Hi High (pH 8-9.5) 0.40 1.65 -4.47 2 3 0 42 205.305 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-propyl-2-(2-pyridyl)piperidin-3-amine (2R,3S)-1-propyl-2-(2-pyridyl)pi…

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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) 0.90 4.07 -30.82 3 3 1 44 220.34 3 ↓
Hi High (pH 8-9.5) 0.90 3.34 -3.47 2 3 0 42 219.332 3 ↓
Hi High (pH 8-9.5) 0.90 5.58 -25.52 3 3 1 43 220.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-propyl-2-(2-pyridyl)piperidin-3-amine (2R,3R)-1-propyl-2-(2-pyridyl)pi…

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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) 0.90 2.65 -38.32 3 3 1 44 220.34 3 ↓
Hi High (pH 8-9.5) 0.90 2.4 -4.34 2 3 0 42 219.332 3 ↓
Hi High (pH 8-9.5) 0.90 5.28 -27.99 3 3 1 43 220.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-isopropyl-2-(2-pyridyl)piperidin-3-amine (2R,3S)-1-isopropyl-2-(2-pyridyl…

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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) 0.69 3.59 -31.14 3 3 1 44 220.34 2 ↓
Hi High (pH 8-9.5) 0.69 5.1 -24.04 3 3 1 43 220.34 2 ↓
Lo Low (pH 4.5-6) 0.69 3.76 -97.61 4 3 2 45 221.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-isopropyl-2-(2-pyridyl)piperidin-3-amine (2R,3R)-1-isopropyl-2-(2-pyridyl…

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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) 0.69 2.27 -38.47 3 3 1 44 220.34 2 ↓
Hi High (pH 8-9.5) 0.69 4.75 -26.51 3 3 1 43 220.34 2 ↓
Lo Low (pH 4.5-6) 0.69 3.15 -104.04 4 3 2 45 221.348 2 ↓

Analogs

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Popular Name: (2R,3S)-1-tert-butyl-2-(2-pyridyl)piperidin-3-amine (2R,3S)-1-tert-butyl-2-(2-pyridy…

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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) 1.21 5.41 -24.14 3 3 1 43 234.367 2 ↓
Hi High (pH 8-9.5) 1.21 4.06 -31.38 3 3 1 44 234.367 2 ↓
Lo Low (pH 4.5-6) 1.21 5.75 -97.05 4 3 2 45 235.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-tert-butyl-2-(2-pyridyl)piperidin-3-amine (2R,3R)-1-tert-butyl-2-(2-pyridy…

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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) 1.21 4.38 -26.82 3 3 1 43 234.367 2 ↓
Hi High (pH 8-9.5) 1.21 2.66 -38.54 3 3 1 44 234.367 2 ↓
Lo Low (pH 4.5-6) 1.21 4.65 -99.02 4 3 2 45 235.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-isobutyl-2-(2-pyridyl)piperidin-3-amine (2R,3S)-1-isobutyl-2-(2-pyridyl)…

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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) 1.14 5.03 -31.21 3 3 1 44 234.367 3 ↓
Hi High (pH 8-9.5) 1.14 6.26 -25.48 3 3 1 43 234.367 3 ↓
Lo Low (pH 4.5-6) 1.14 6.61 -102.35 4 3 2 45 235.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-isobutyl-2-(2-pyridyl)piperidin-3-amine (2R,3R)-1-isobutyl-2-(2-pyridyl)…

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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) 1.14 3.62 -38.18 3 3 1 44 234.367 3 ↓
Hi High (pH 8-9.5) 1.14 5.96 -27.84 3 3 1 43 234.367 3 ↓
Lo Low (pH 4.5-6) 1.14 6.22 -105.28 4 3 2 45 235.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-(2-methoxyethyl)-2-(2-pyridyl)piperidin-3-amine (2R,3S)-1-(2-methoxyethyl)-2-(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) 0.00 2.4 -30.71 3 4 1 53 236.339 4 ↓
Hi High (pH 8-9.5) 0.00 1.68 -5.07 2 4 0 51 235.331 4 ↓
Lo Low (pH 4.5-6) 0.00 2.5 -95.41 4 4 2 54 237.347 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-(2-methoxyethyl)-2-(2-pyridyl)piperidin-3-amine (2R,3R)-1-(2-methoxyethyl)-2-(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) 0.00 0.99 -40.21 3 4 1 53 236.339 4 ↓
Hi High (pH 8-9.5) 0.00 0.74 -6.62 2 4 0 51 235.331 4 ↓
Lo Low (pH 4.5-6) 0.00 1.96 -104.5 4 4 2 54 237.347 4 ↓

Parameters Provided:

ring.id = 186722
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 = 186722 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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