UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methyl-2-[[methyl(2-pyridylmethyl)amino]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[methyl(2-py…

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) 1.53 8.46 -36.55 1 3 1 34 247.362 4 ↓
Mid Mid (pH 6-8) 1.53 6.59 -9.73 0 3 0 33 246.354 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-[[methyl(2-pyridylmethyl)amino]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[methyl(2-py…

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) 1.53 8.05 -41.13 1 3 1 34 247.362 4 ↓
Mid Mid (pH 6-8) 1.53 5.85 -9.45 0 3 0 33 246.354 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[[methyl(2-pyridylmethyl)amino]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[methyl(2-py…

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) 1.53 8.61 -32.01 1 3 1 34 247.362 4 ↓
Mid Mid (pH 6-8) 1.53 6.74 -6.89 0 3 0 33 246.354 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-[[methyl(2-pyridylmethyl)amino]methyl]cyclohexanone (2R,4S)-4-methyl-2-[[methyl(2-py…

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) 1.53 8.25 -37.39 1 3 1 34 247.362 4 ↓
Mid Mid (pH 6-8) 1.53 6.18 -6.85 0 3 0 33 246.354 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[[methyl(2-pyridylmethyl)amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[methyl(2-pyr…

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) 2.21 9.1 -36.8 1 3 1 34 261.389 5 ↓
Mid Mid (pH 6-8) 2.21 7.23 -9.71 0 3 0 33 260.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[methyl(2-pyridylmethyl)amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[methyl(2-pyr…

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) 2.21 8.69 -41.48 1 3 1 34 261.389 5 ↓
Mid Mid (pH 6-8) 2.21 6.49 -9.43 0 3 0 33 260.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[methyl(2-pyridylmethyl)amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[methyl(2-pyr…

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) 2.21 8.7 -42.58 1 3 1 34 261.389 5 ↓
Mid Mid (pH 6-8) 2.21 6.58 -10.63 0 3 0 33 260.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[methyl(2-pyridylmethyl)amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[methyl(2-pyr…

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) 2.21 8.89 -37.7 1 3 1 34 261.389 5 ↓
Mid Mid (pH 6-8) 2.21 6.82 -6.74 0 3 0 33 260.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[methyl(2-pyridylmethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[methyl(2-pyridylmeth…

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) 2.77 10.06 -38.07 1 3 1 34 275.416 6 ↓
Mid Mid (pH 6-8) 2.77 7.85 -6.61 0 3 0 33 274.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[methyl(2-pyridylmethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[methyl(2-pyridylmeth…

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) 2.77 9.45 -41.86 1 3 1 34 275.416 6 ↓
Mid Mid (pH 6-8) 2.77 7.25 -9.36 0 3 0 33 274.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[methyl(2-pyridylmethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[methyl(2-pyridylmeth…

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) 2.77 9.83 -40.76 1 3 1 34 275.416 6 ↓
Mid Mid (pH 6-8) 2.77 7.61 -8.86 0 3 0 33 274.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[methyl(2-pyridylmethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[methyl(2-pyridylmeth…

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) 2.77 9.65 -37.88 1 3 1 34 275.416 6 ↓
Mid Mid (pH 6-8) 2.77 7.58 -6.7 0 3 0 33 274.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[[methyl(2-pyridylmethyl)amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[methyl(…

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) 2.86 9.85 -37.54 1 3 1 34 289.443 5 ↓
Mid Mid (pH 6-8) 2.86 7.98 -9.47 0 3 0 33 288.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[methyl(2-pyridylmethyl)amino]methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[[methyl(…

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) 2.86 9.46 -42.14 1 3 1 34 289.443 5 ↓
Mid Mid (pH 6-8) 2.86 7.26 -9.22 0 3 0 33 288.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[methyl(2-pyridylmethyl)amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[methyl(…

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) 2.86 9.84 -41.01 1 3 1 34 289.443 5 ↓
Mid Mid (pH 6-8) 2.86 7.62 -8.71 0 3 0 33 288.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[methyl(2-pyridylmethyl)amino]methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[[methyl(…

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) 2.86 10.24 -33.25 1 3 1 34 289.443 5 ↓
Mid Mid (pH 6-8) 2.86 8.35 -6.64 0 3 0 33 288.435 5 ↓

Parameters Provided:

ring.id = 116209
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 = 116209 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=116209&filter.purchasability=annotated

Embed Link to Results