UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2,4,6-trimethylphenyl)methyl]piperidin-4-one 1-[(2,4,6-trimethylphenyl)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) 2.52 6.64 -5.43 0 2 0 20 231.339 2 ↓
Mid Mid (pH 6-8) 2.52 8.84 -43.7 1 2 1 22 232.347 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(4-oxo-1-piperidyl)methyl]phenyl]acetic 2-[4-[(4-oxo-1-piperidyl)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) 0.74 7.81 -77.52 1 4 0 62 247.294 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-oxo-1-piperidyl)methyl]benzoic 2-[(4-oxo-1-piperidyl)methyl]ben…

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) 0.84 7.07 -45.45 1 4 0 62 233.267 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2,2,6,6-tetramethyl-4-oxo-1-piperidyl)methyl]benzoic 3-[(2,2,6,6-tetramethyl-4-oxo-1-…

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) 2.82 2.48 -62.27 1 4 0 62 289.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,6-Dichlorobenzyl)-piperidin-4-one 1-(2,6-Dichlorobenzyl)-piperidin…

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) 2.57 5.81 -5.3 0 2 0 20 258.148 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Benzyl-3-methylpiperidin-4-one 1-Benzyl-3-methylpiperidin-4-one

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 5.81 -4.94 0 2 0 20 203.285 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Benzyl-3-methylpiperidin-4-one 1-Benzyl-3-methylpiperidin-4-one

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 5.8 -4.96 0 2 0 20 203.285 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Benzyl-3-carbethoxy-4-piperidone hydrochloride 1-Benzyl-3-carbethoxy-4-piperido…

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) 1.65 7.32 -7.82 0 4 0 47 261.321 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Benzyl-3-carbethoxy-4-piperidone hydrochloride 1-Benzyl-3-carbethoxy-4-piperido…

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) 1.65 7.31 -7.83 0 4 0 47 261.321 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 1.52 6.32 -7.87 0 4 0 47 265.284 4 ↓
Lo Low (pH 4.5-6) 1.52 8.22 -44.43 1 4 1 48 266.292 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 1.52 6.34 -8.15 0 4 0 47 265.284 4 ↓
Lo Low (pH 4.5-6) 1.52 8.24 -44.47 1 4 1 48 266.292 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(3-chlorophenyl)ethyl]piperidin-4-one 1-[(1S)-1-(3-chlorophenyl)ethyl]…

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) 2.53 8.52 -45.26 1 2 1 22 238.738 2 ↓
Hi High (pH 8-9.5) 2.53 6.64 -5.43 0 2 0 20 237.73 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(3-chlorophenyl)ethyl]piperidin-4-one 1-[(1R)-1-(3-chlorophenyl)ethyl]…

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) 2.53 8.53 -45.26 1 2 1 22 238.738 2 ↓
Hi High (pH 8-9.5) 2.53 6.63 -5.44 0 2 0 20 237.73 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(o-tolyl)ethyl]piperidin-4-one 1-[(1R)-1-(o-tolyl)ethyl]piperid…

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) 2.27 8.39 -41.68 1 2 1 22 218.32 2 ↓
Hi High (pH 8-9.5) 2.27 6.6 -5.16 0 2 0 20 217.312 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(o-tolyl)ethyl]piperidin-4-one 1-[(1S)-1-(o-tolyl)ethyl]piperid…

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) 2.27 8.35 -41.77 1 2 1 22 218.32 2 ↓
Hi High (pH 8-9.5) 2.27 6.55 -5.16 0 2 0 20 217.312 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(2-fluorophenyl)ethyl]piperidin-4-one 1-[(1S)-1-(2-fluorophenyl)ethyl]…

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) 1.99 7.93 -42.53 1 2 1 22 222.283 2 ↓
Hi High (pH 8-9.5) 1.99 6.13 -6.29 0 2 0 20 221.275 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(2-fluorophenyl)ethyl]piperidin-4-one 1-[(1R)-1-(2-fluorophenyl)ethyl]…

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) 1.99 7.98 -42.46 1 2 1 22 222.283 2 ↓
Hi High (pH 8-9.5) 1.99 6.2 -6.27 0 2 0 20 221.275 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(3-fluorophenyl)ethyl]piperidin-4-one 1-[(1S)-1-(3-fluorophenyl)ethyl]…

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) 2.01 8.08 -46.19 1 2 1 22 222.283 2 ↓
Hi High (pH 8-9.5) 2.01 6.19 -6.09 0 2 0 20 221.275 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(3-fluorophenyl)ethyl]piperidin-4-one 1-[(1R)-1-(3-fluorophenyl)ethyl]…

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) 2.01 8.08 -46.15 1 2 1 22 222.283 2 ↓
Hi High (pH 8-9.5) 2.01 6.19 -6.11 0 2 0 20 221.275 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(3-bromophenyl)ethyl]piperidin-4-one 1-[(1S)-1-(3-bromophenyl)ethyl]p…

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 8.63 -45.42 1 2 1 22 283.189 2 ↓
Hi High (pH 8-9.5) 2.66 6.74 -5.43 0 2 0 20 282.181 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(3-bromophenyl)ethyl]piperidin-4-one 1-[(1R)-1-(3-bromophenyl)ethyl]p…

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 8.63 -45.36 1 2 1 22 283.189 2 ↓
Hi High (pH 8-9.5) 2.66 6.73 -5.41 0 2 0 20 282.181 2 ↓

Parameters Provided:

ring.id = 39147
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 = 39147 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=39147&filter.purchasability=annotated

Embed Link to Results