UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(ethylamino)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one (3R)-3-(ethylamino)-1-[(3-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) -0.58 1.57 -48.78 2 6 1 76 225.272 4 ↓
Hi High (pH 8-9.5) -0.58 0.37 -11.58 1 6 0 71 224.264 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(ethylamino)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one (3S)-3-(ethylamino)-1-[(3-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) -0.58 1.63 -44.7 2 6 1 76 225.272 4 ↓
Hi High (pH 8-9.5) -0.58 0.37 -14.1 1 6 0 71 224.264 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(propylamino)pyrrolidin-2-one (3R)-1-[(3-methyl-1,2,4-oxadiazo…

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) -0.07 2.33 -49.91 2 6 1 76 239.299 5 ↓
Hi High (pH 8-9.5) -0.07 1.14 -11.54 1 6 0 71 238.291 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(propylamino)pyrrolidin-2-one (3S)-1-[(3-methyl-1,2,4-oxadiazo…

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) -0.07 2.39 -45.61 2 6 1 76 239.299 5 ↓
Hi High (pH 8-9.5) -0.07 1.12 -14.02 1 6 0 71 238.291 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(methylamino)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one (3S)-3-(methylamino)-1-[(3-methy…

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) -0.95 0.74 -51.02 2 6 1 76 211.245 3 ↓
Hi High (pH 8-9.5) -0.95 -0.55 -12.56 1 6 0 71 210.237 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(methylamino)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one (3R)-3-(methylamino)-1-[(3-methy…

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) -0.95 0.8 -46.23 2 6 1 76 211.245 3 ↓
Hi High (pH 8-9.5) -0.95 -0.56 -15.2 1 6 0 71 210.237 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one (3S)-3-amino-1-[(3-methyl-1,2,4-…

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) -1.86 -1.05 -56.04 3 6 1 87 197.218 2 ↓
Hi High (pH 8-9.5) -1.86 -1.36 -12.67 2 6 0 85 196.21 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one (3R)-3-amino-1-[(3-methyl-1,2,4-…

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) -1.86 -1.06 -50.81 3 6 1 87 197.218 2 ↓
Hi High (pH 8-9.5) -1.86 -1.35 -14.41 2 6 0 85 196.21 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-pyrrolidine-2-carboxylic (2S)-1-[(3-methyl-1,2,4-oxadiazo…

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) -2.68 2.77 -43.93 0 7 -1 99 224.196 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-pyrrolidine-2-carboxylic (2R)-1-[(3-methyl-1,2,4-oxadiazo…

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) -2.68 2.31 -44.44 0 7 -1 99 224.196 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-pyrrolidine-2-carboxylic (2S)-1-[(3-ethyl-1,2,4-oxadiazol…

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 3.39 -43.69 0 7 -1 99 238.223 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-pyrrolidine-2-carboxylic (2R)-1-[(3-ethyl-1,2,4-oxadiazol…

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 2.93 -44.3 0 7 -1 99 238.223 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-oxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-2-carboxylic (2S)-5-oxo-1-[(3-propyl-1,2,4-ox…

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 4.16 -43.32 0 7 -1 99 252.25 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-oxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-2-carboxylic (2R)-5-oxo-1-[(3-propyl-1,2,4-ox…

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 3.7 -43.97 0 7 -1 99 252.25 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-pyrrolidine-2-carboxylic (2S)-1-[(3-isopropyl-1,2,4-oxadi…

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) -1.62 3.84 -43.77 0 7 -1 99 252.25 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-pyrrolidine-2-carboxylic (2R)-1-[(3-isopropyl-1,2,4-oxadi…

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) -1.62 3.38 -44.37 0 7 -1 99 252.25 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[[3-(1-amino-1-methyl-ethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-pyrrolidin-2-one (4R)-1-[[3-(1-amino-1-methyl-eth…

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) 0.23 0.64 -49.95 3 6 1 87 239.299 3 ↓
Hi High (pH 8-9.5) 0.23 0.4 -11.3 2 6 0 85 238.291 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[[3-(1-amino-1-methyl-ethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-pyrrolidin-2-one (4S)-1-[[3-(1-amino-1-methyl-eth…

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) 0.23 0.64 -49.92 3 6 1 87 239.299 3 ↓
Hi High (pH 8-9.5) 0.23 0.4 -11.48 2 6 0 85 238.291 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-hydroxy-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one (4R)-4-hydroxy-1-[(3-methyl-1,2,…

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) -1.37 -1.68 -13.13 1 6 0 79 197.194 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-hydroxy-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one (4S)-4-hydroxy-1-[(3-methyl-1,2,…

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) -1.37 -1.67 -14.62 1 6 0 79 197.194 2 ↓

Parameters Provided:

ring.id = 14163
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 = 14163 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14163&filter.purchasability=annotated

Embed Link to Results