UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-methyl-2-(4-pyridyl)-3-piperidyl]methanamine [(2R,3R)-1-methyl-2-(4-pyridyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.21 2.35 -44.71 3 3 1 44 206.313 2 ↓
Mid Mid (pH 6-8) 0.21 4.08 -110.39 4 3 2 45 207.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-methyl-2-(4-pyridyl)-3-piperidyl]methanamine [(2R,3S)-1-methyl-2-(4-pyridyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.21 2.17 -45.96 3 3 1 44 206.313 2 ↓
Mid Mid (pH 6-8) 0.21 4.24 -106.73 4 3 2 45 207.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3S)-1-methyl-2-(4-pyridyl)-3-piperidyl]methanamine N-methyl-1-[(2S,3S)-1-methyl-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.23 -39.53 2 3 1 33 220.34 3 ↓
Mid Mid (pH 6-8) 1.19 5.96 -105.28 3 3 2 34 221.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3R)-1-methyl-2-(4-pyridyl)-3-piperidyl]methanamine N-methyl-1-[(2S,3R)-1-methyl-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.05 -40.69 2 3 1 33 220.34 3 ↓
Mid Mid (pH 6-8) 1.19 6.13 -102.2 3 3 2 34 221.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-ethyl-2-(4-pyridyl)-3-piperidyl]methanamine [(2R,3R)-1-ethyl-2-(4-pyridyl)-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.59 3.1 -44.78 3 3 1 44 220.34 3 ↓
Mid Mid (pH 6-8) 0.59 4.72 -109.45 4 3 2 45 221.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-ethyl-2-(4-pyridyl)-3-piperidyl]methanamine [(2R,3S)-1-ethyl-2-(4-pyridyl)-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.59 2.96 -45.85 3 3 1 44 220.34 3 ↓
Mid Mid (pH 6-8) 0.59 4.89 -106.32 4 3 2 45 221.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-methyl-2-(4-pyridyl)piperidin-3-amine (2S,3S)-1-methyl-2-(4-pyridyl)pi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 2.3 -39.69 3 3 1 44 192.286 1 ↓
Hi High (pH 8-9.5) -0.10 1.63 -2.8 2 3 0 42 191.278 1 ↓
Lo Low (pH 4.5-6) -0.10 3.77 -33.04 3 3 1 43 192.286 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-methyl-2-(4-pyridyl)piperidin-3-amine (2S,3R)-1-methyl-2-(4-pyridyl)pi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 1.59 -43.32 3 3 1 44 192.286 1 ↓
Hi High (pH 8-9.5) -0.10 1.31 -3.52 2 3 0 42 191.278 1 ↓
Lo Low (pH 4.5-6) -0.10 3.67 -113.19 4 3 2 45 193.294 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-ethyl-2-(4-pyridyl)piperidin-3-amine (2S,3S)-1-ethyl-2-(4-pyridyl)pip…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.28 3.08 -39.93 3 3 1 44 206.313 2 ↓
Hi High (pH 8-9.5) 0.28 2.4 -2.62 2 3 0 42 205.305 2 ↓
Lo Low (pH 4.5-6) 0.28 4.77 -114.76 4 3 2 45 207.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-ethyl-2-(4-pyridyl)piperidin-3-amine (2S,3R)-1-ethyl-2-(4-pyridyl)pip…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.28 2.39 -43.46 3 3 1 44 206.313 2 ↓
Hi High (pH 8-9.5) 0.28 2.1 -3.31 2 3 0 42 205.305 2 ↓
Lo Low (pH 4.5-6) 0.28 4.02 -35.23 3 3 1 43 206.313 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-propyl-2-(4-pyridyl)piperidin-3-amine (2S,3S)-1-propyl-2-(4-pyridyl)pi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3.82 -40.22 3 3 1 44 220.34 3 ↓
Hi High (pH 8-9.5) 0.78 3.15 -2.45 2 3 0 42 219.332 3 ↓
Lo Low (pH 4.5-6) 0.78 5.51 -116.66 4 3 2 45 221.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-propyl-2-(4-pyridyl)piperidin-3-amine (2S,3R)-1-propyl-2-(4-pyridyl)pi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3.13 -43.53 3 3 1 44 220.34 3 ↓
Hi High (pH 8-9.5) 0.78 2.84 -3.2 2 3 0 42 219.332 3 ↓
Lo Low (pH 4.5-6) 0.78 5.07 -114.54 4 3 2 45 221.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-isopropyl-2-(4-pyridyl)piperidin-3-amine (2S,3S)-1-isopropyl-2-(4-pyridyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.57 3.41 -40.01 3 3 1 44 220.34 2 ↓
Hi High (pH 8-9.5) 0.57 2.76 -2.39 2 3 0 42 219.332 2 ↓
Hi High (pH 8-9.5) 0.57 4.67 -30.13 3 3 1 43 220.34 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-isopropyl-2-(4-pyridyl)piperidin-3-amine (2S,3R)-1-isopropyl-2-(4-pyridyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.57 2.61 -43.27 3 3 1 44 220.34 2 ↓
Hi High (pH 8-9.5) 0.57 2.33 -3.19 2 3 0 42 219.332 2 ↓
Hi High (pH 8-9.5) 0.57 4.29 -33.81 3 3 1 43 220.34 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-tert-butyl-2-(4-pyridyl)piperidin-3-amine (2S,3S)-1-tert-butyl-2-(4-pyridy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 3.23 -40.84 3 3 1 44 234.367 2 ↓
Mid Mid (pH 6-8) 1.09 4.56 -29.36 3 3 1 43 234.367 2 ↓
Lo Low (pH 4.5-6) 1.09 4.94 -113.35 4 3 2 45 235.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-tert-butyl-2-(4-pyridyl)piperidin-3-amine (2S,3R)-1-tert-butyl-2-(4-pyridy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 2.34 -43.19 3 3 1 44 234.367 2 ↓
Mid Mid (pH 6-8) 1.09 4.04 -32.94 3 3 1 43 234.367 2 ↓
Lo Low (pH 4.5-6) 1.09 4.33 -110.78 4 3 2 45 235.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-isobutyl-2-(4-pyridyl)piperidin-3-amine (2S,3S)-1-isobutyl-2-(4-pyridyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.02 4.78 -40.82 3 3 1 44 234.367 3 ↓
Hi High (pH 8-9.5) 1.02 4.11 -2.27 2 3 0 42 233.359 3 ↓
Hi High (pH 8-9.5) 1.02 5.83 -31.65 3 3 1 43 234.367 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-isobutyl-2-(4-pyridyl)piperidin-3-amine (2S,3R)-1-isobutyl-2-(4-pyridyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.02 4.09 -43.75 3 3 1 44 234.367 3 ↓
Hi High (pH 8-9.5) 1.02 3.8 -3.03 2 3 0 42 233.359 3 ↓
Hi High (pH 8-9.5) 1.02 5.44 -35.19 3 3 1 43 234.367 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-(2-methoxyethyl)-2-(4-pyridyl)piperidin-3-amine (2S,3S)-1-(2-methoxyethyl)-2-(4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.12 2.16 -38.78 3 4 1 53 236.339 4 ↓
Hi High (pH 8-9.5) -0.12 1.49 -3.87 2 4 0 51 235.331 4 ↓
Lo Low (pH 4.5-6) -0.12 2.62 -94.61 4 4 2 54 237.347 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-(2-methoxyethyl)-2-(4-pyridyl)piperidin-3-amine (2S,3R)-1-(2-methoxyethyl)-2-(4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.12 1.47 -44.83 3 4 1 53 236.339 4 ↓
Hi High (pH 8-9.5) -0.12 1.18 -4.64 2 4 0 51 235.331 4 ↓
Lo Low (pH 4.5-6) -0.12 1.93 -100.74 4 4 2 54 237.347 4 ↓

Parameters Provided:

ring.id = 186724
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 = 186724 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=186724&filter.purchasability=annotated

Embed Link to Results