UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-one 1-[[3-(trifluoromethyl)phenyl]me…

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) 1.91 7.61 -49.21 1 2 1 22 244.236 3 ↓
Hi High (pH 8-9.5) 1.91 5.11 -6.55 0 2 0 20 243.228 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-methoxyphenyl)methyl]pyrrolidin-3-one 1-[(4-methoxyphenyl)methyl]pyrro…

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) 1.10 5.91 -46.88 1 3 1 31 206.265 3 ↓
Hi High (pH 8-9.5) 1.10 3.42 -6.91 0 3 0 30 205.257 3 ↓

Analogs

53157672
53157672

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chlorophenyl)methyl]pyrrolidin-3-one 1-[(2-chlorophenyl)methyl]pyrrol…

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) 1.67 7.17 -39.35 1 2 1 22 210.684 2 ↓
Hi High (pH 8-9.5) 1.67 4.74 -5.4 0 2 0 20 209.676 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-methoxyphenyl)methyl]pyrrolidin-3-one 1-[(2-methoxyphenyl)methyl]pyrro…

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) 1.05 6.12 -39.03 1 3 1 31 206.265 3 ↓
Hi High (pH 8-9.5) 1.05 3.73 -6.08 0 3 0 30 205.257 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-phenylethyl)pyrrolidin-3-one 1-(1-phenylethyl)pyrrolidin-3-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) 1.60 7.31 -40.13 1 2 1 22 190.266 2 ↓
Hi High (pH 8-9.5) 1.60 5.05 -4.25 0 2 0 20 189.258 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-fluorophenyl)methyl]pyrrolidin-3-one 1-[(2-fluorophenyl)methyl]pyrrol…

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) 1.16 6.77 -40.59 1 2 1 22 194.229 2 ↓
Hi High (pH 8-9.5) 1.16 4.01 -6.75 0 2 0 20 193.221 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(p-tolylmethyl)pyrrolidin-3-one 1-(p-tolylmethyl)pyrrolidin-3-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) 1.49 7.29 -43.68 1 2 1 22 190.266 2 ↓
Hi High (pH 8-9.5) 1.49 4.79 -5.31 0 2 0 20 189.258 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-fluorophenyl)methyl]pyrrolidin-3-one 1-[(4-fluorophenyl)methyl]pyrrol…

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) 1.21 6.68 -49.7 1 2 1 22 194.229 2 ↓
Hi High (pH 8-9.5) 1.21 4.19 -6.51 0 2 0 20 193.221 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(2,4-dichlorophenyl)ethyl]pyrrolidin-3-one 1-[(1S)-1-(2,4-dichlorophenyl)et…

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) 2.89 8.07 -44.93 1 2 1 22 259.156 2 ↓
Mid Mid (pH 6-8) 2.89 6.02 -4.78 0 2 0 20 258.148 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrrolidin-3-one 1-[(1R)-1-(2,4-dichlorophenyl)et…

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) 2.89 8.16 -44.28 1 2 1 22 259.156 2 ↓
Mid Mid (pH 6-8) 2.89 6.24 -4.47 0 2 0 20 258.148 2 ↓

Analogs

53157672
53157672

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-chlorophenyl)methyl]pyrrolidin-3-one 1-[(4-chlorophenyl)methyl]pyrrol…

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) 1.72 7.13 -48.57 1 2 1 22 210.684 2 ↓
Hi High (pH 8-9.5) 1.72 4.64 -5.83 0 2 0 20 209.676 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3-fluorophenyl)methyl]pyrrolidin-3-one 1-[(3-fluorophenyl)methyl]pyrrol…

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) 1.18 6.69 -47.68 1 2 1 22 194.229 2 ↓
Hi High (pH 8-9.5) 1.18 4.19 -6.39 0 2 0 20 193.221 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidin-3-one 1-[(1S)-1-(4-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) 2.28 7.84 -45.67 1 2 1 22 224.711 2 ↓
Hi High (pH 8-9.5) 2.28 5.67 -5.26 0 2 0 20 223.703 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(4-chlorophenyl)ethyl]pyrrolidin-3-one 1-[(1R)-1-(4-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) 2.28 7.83 -44.68 1 2 1 22 224.711 2 ↓
Hi High (pH 8-9.5) 2.28 5.57 -4.65 0 2 0 20 223.703 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(o-tolyl)ethyl]pyrrolidin-3-one 1-[(1R)-1-(o-tolyl)ethyl]pyrroli…

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) 2.00 7.7 -40.52 1 2 1 22 204.293 2 ↓
Hi High (pH 8-9.5) 2.00 5.85 -4.47 0 2 0 20 203.285 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(o-tolyl)ethyl]pyrrolidin-3-one 1-[(1S)-1-(o-tolyl)ethyl]pyrroli…

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) 2.00 7.67 -41.56 1 2 1 22 204.293 2 ↓
Hi High (pH 8-9.5) 2.00 5.63 -5.12 0 2 0 20 203.285 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(p-tolyl)ethyl]pyrrolidin-3-one 1-[(1R)-1-(p-tolyl)ethyl]pyrroli…

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) 2.05 7.98 -40.26 1 2 1 22 204.293 2 ↓
Hi High (pH 8-9.5) 2.05 5.77 -4.24 0 2 0 20 203.285 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(p-tolyl)ethyl]pyrrolidin-3-one 1-[(1S)-1-(p-tolyl)ethyl]pyrroli…

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) 2.05 8 -41.27 1 2 1 22 204.293 2 ↓
Hi High (pH 8-9.5) 2.05 5.82 -4.93 0 2 0 20 203.285 2 ↓

Parameters Provided:

ring.id = 551527
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 = 551527 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=551527&filter.purchasability=annotated

Embed Link to Results