UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methyl-2-[[methyl(4-pyridylmethyl)amino]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[methyl(4-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) 1.41 6.21 -6.2 0 3 0 33 246.354 4 ↓
Mid Mid (pH 6-8) 1.41 8.37 -44.4 1 3 1 34 247.362 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-[[methyl(4-pyridylmethyl)amino]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[methyl(4-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) 1.41 5.92 -9.02 0 3 0 33 246.354 4 ↓
Mid Mid (pH 6-8) 1.41 8.14 -47.83 1 3 1 34 247.362 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[[methyl(4-pyridylmethyl)amino]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[methyl(4-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) 1.41 6.04 -6.07 0 3 0 33 246.354 4 ↓
Mid Mid (pH 6-8) 1.41 8.14 -44.13 1 3 1 34 247.362 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-[[methyl(4-pyridylmethyl)amino]methyl]cyclohexanone (2R,4S)-4-methyl-2-[[methyl(4-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) 1.41 6.65 -7.06 0 3 0 33 246.354 4 ↓
Mid Mid (pH 6-8) 1.41 8.55 -40.4 1 3 1 34 247.362 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[[methyl(4-pyridylmethyl)amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[methyl(4-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) 2.10 6.85 -6.05 0 3 0 33 260.381 5 ↓
Mid Mid (pH 6-8) 2.10 9.01 -44.8 1 3 1 34 261.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[[methyl(4-pyridylmethyl)amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[methyl(4-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) 2.10 6.61 -7.91 0 3 0 33 260.381 5 ↓
Mid Mid (pH 6-8) 2.10 8.75 -46.14 1 3 1 34 261.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[methyl(4-pyridylmethyl)amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[methyl(4-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) 2.10 6.56 -8.98 0 3 0 33 260.381 5 ↓
Mid Mid (pH 6-8) 2.10 8.78 -48.22 1 3 1 34 261.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[[methyl(4-pyridylmethyl)amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[methyl(4-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) 2.10 6.89 -6.06 0 3 0 33 260.381 5 ↓
Mid Mid (pH 6-8) 2.10 9 -44.87 1 3 1 34 261.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[[methyl(4-pyridylmethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[methyl(4-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) 2.66 8.05 -7.08 0 3 0 33 274.408 6 ↓
Mid Mid (pH 6-8) 2.66 9.94 -40.91 1 3 1 34 275.416 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[[methyl(4-pyridylmethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[methyl(4-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) 2.66 7.31 -8.96 0 3 0 33 274.408 6 ↓
Mid Mid (pH 6-8) 2.66 9.53 -48.61 1 3 1 34 275.416 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[methyl(4-pyridylmethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[methyl(4-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) 2.66 7.39 -7.96 0 3 0 33 274.408 6 ↓
Mid Mid (pH 6-8) 2.66 9.54 -46.39 1 3 1 34 275.416 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[methyl(4-pyridylmethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[methyl(4-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) 2.66 7.64 -6.07 0 3 0 33 274.408 6 ↓
Mid Mid (pH 6-8) 2.66 9.75 -45.09 1 3 1 34 275.416 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[[methyl(4-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) 2.74 8.05 -6.91 0 3 0 33 288.435 5 ↓
Mid Mid (pH 6-8) 2.74 9.94 -41.5 1 3 1 34 289.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[methyl(4-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) 2.74 7.32 -8.81 0 3 0 33 288.435 5 ↓
Mid Mid (pH 6-8) 2.74 9.54 -49.01 1 3 1 34 289.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[[methyl(4-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) 2.74 7.32 -8.81 0 3 0 33 288.435 5 ↓
Mid Mid (pH 6-8) 2.74 9.54 -49.03 1 3 1 34 289.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[methyl(4-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) 2.74 7.64 -5.96 0 3 0 33 288.435 5 ↓
Mid Mid (pH 6-8) 2.74 9.75 -45.82 1 3 1 34 289.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.79 9.22 -40.53 1 3 1 34 261.389 5 ↓
Mid Mid (pH 6-8) 1.79 7.15 -6.59 0 3 0 33 260.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.79 8.98 -39.66 1 3 1 34 261.389 5 ↓
Mid Mid (pH 6-8) 1.79 7.35 -7.21 0 3 0 33 260.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.47 9.81 -40.73 1 3 1 34 275.416 6 ↓
Mid Mid (pH 6-8) 2.47 7.42 -5.85 0 3 0 33 274.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.47 9.44 -43.44 1 3 1 34 275.416 6 ↓
Mid Mid (pH 6-8) 2.47 7.5 -7.67 0 3 0 33 274.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.47 9.28 -43.01 1 3 1 34 275.416 6 ↓
Mid Mid (pH 6-8) 2.47 7.51 -7.66 0 3 0 33 274.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.47 9.21 -41.67 1 3 1 34 275.416 6 ↓
Mid Mid (pH 6-8) 2.47 8.23 -7.36 0 3 0 33 274.408 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 3.03 10.6 -41 1 3 1 34 289.443 7 ↓
Mid Mid (pH 6-8) 3.03 8.99 -7.47 0 3 0 33 288.435 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 3.03 10.19 -44.89 1 3 1 34 289.443 7 ↓
Mid Mid (pH 6-8) 3.03 7.36 -8.79 0 3 0 33 288.435 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 3.03 10.04 -43.47 1 3 1 34 289.443 7 ↓
Mid Mid (pH 6-8) 3.03 8.27 -7.64 0 3 0 33 288.435 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 3.03 9.98 -41.86 1 3 1 34 289.443 7 ↓
Mid Mid (pH 6-8) 3.03 8.99 -7.43 0 3 0 33 288.435 7 ↓

Parameters Provided:

ring.id = 116333
filter.purchasability = annotated
page.format = targets
page.num = 1
iosrcn = bgt
iosrct = trackref
iocnl3 = legacy

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 = 116333 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=116333&filter.purchasability=annotated

Embed Link to Results