UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1-ethylpropyl)-3-[[(1S)-1-(3-thienyl)ethyl]amino]pyrrolidine-2,5-dione (3S)-1-(1-ethylpropyl)-3-[[(1S)-…

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) 2.18 7.71 -48.87 2 4 1 54 295.428 6 ↓
Mid Mid (pH 6-8) 2.18 6.79 -6.99 1 4 0 49 294.42 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1-ethylpropyl)-3-[[(1R)-1-(3-thienyl)ethyl]amino]pyrrolidine-2,5-dione (3S)-1-(1-ethylpropyl)-3-[[(1R)-…

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) 2.18 7.81 -49.41 2 4 1 54 295.428 6 ↓
Mid Mid (pH 6-8) 2.18 6.73 -6.75 1 4 0 49 294.42 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S)-1-(3-thienyl)ethyl]amino]pyrrolidine-2,5-dione (3R)-3-[[(1S)-1-(3-thienyl)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) 0.19 1.75 -50.61 3 4 1 63 225.293 3 ↓
Hi High (pH 8-9.5) 0.19 0.75 -8.3 2 4 0 58 224.285 3 ↓
Hi High (pH 8-9.5) 0.19 0.74 -9.27 2 4 0 58 224.285 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R)-1-(3-thienyl)ethyl]amino]pyrrolidine-2,5-dione (3R)-3-[[(1R)-1-(3-thienyl)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) 0.19 1.81 -51.28 3 4 1 63 225.293 3 ↓
Hi High (pH 8-9.5) 0.19 0.82 -8.37 2 4 0 58 224.285 3 ↓
Hi High (pH 8-9.5) 0.19 0.78 -10.91 2 4 0 58 224.285 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1R)-1-methylpropyl]-3-[[(1S)-1-(3-thienyl)ethyl]amino]pyrrolidine-2,5-dione (3S)-1-[(1R)-1-methylpropyl]-3-[…

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) 1.64 6.63 -48.94 2 4 1 54 281.401 5 ↓
Mid Mid (pH 6-8) 1.64 5.71 -7.28 1 4 0 49 280.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1S)-1-methylpropyl]-3-[[(1S)-1-(3-thienyl)ethyl]amino]pyrrolidine-2,5-dione (3S)-1-[(1S)-1-methylpropyl]-3-[…

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) 1.64 6.63 -49.03 2 4 1 54 281.401 5 ↓
Mid Mid (pH 6-8) 1.64 5.71 -7.28 1 4 0 49 280.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-propyl-3-[[(1S)-1-(3-thienyl)ethyl]amino]pyrrolidine-2,5-dione (3S)-1-propyl-3-[[(1S)-1-(3-thie…

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) 1.31 5.76 -49.84 2 4 1 54 267.374 5 ↓
Mid Mid (pH 6-8) 1.31 4.85 -7.83 1 4 0 49 266.366 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-propyl-3-[[(1R)-1-(3-thienyl)ethyl]amino]pyrrolidine-2,5-dione (3S)-1-propyl-3-[[(1R)-1-(3-thie…

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) 1.31 5.87 -50.41 2 4 1 54 267.374 5 ↓
Mid Mid (pH 6-8) 1.31 4.78 -7.63 1 4 0 49 266.366 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-isopropyl-3-[[(1S)-1-(3-thienyl)ethyl]amino]pyrrolidine-2,5-dione (3S)-1-isopropyl-3-[[(1S)-1-(3-t…

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) 1.11 5.6 -49.02 2 4 1 54 267.374 4 ↓
Mid Mid (pH 6-8) 1.11 4.58 -8.26 1 4 0 49 266.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-isopropyl-3-[[(1R)-1-(3-thienyl)ethyl]amino]pyrrolidine-2,5-dione (3S)-1-isopropyl-3-[[(1R)-1-(3-t…

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) 1.11 5.66 -49.71 2 4 1 54 267.374 4 ↓
Mid Mid (pH 6-8) 1.11 4.63 -10.02 1 4 0 49 266.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-methyl-3-[[(1S)-1-(3-thienyl)ethyl]amino]pyrrolidine-2,5-dione (3R)-1-methyl-3-[[(1S)-1-(3-thie…

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) 0.44 4.05 -50.09 2 4 1 54 239.32 3 ↓
Mid Mid (pH 6-8) 0.44 3.04 -8.02 1 4 0 49 238.312 3 ↓
Mid Mid (pH 6-8) 0.44 3.03 -8.99 1 4 0 49 238.312 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-methyl-3-[[(1R)-1-(3-thienyl)ethyl]amino]pyrrolidine-2,5-dione (3R)-1-methyl-3-[[(1R)-1-(3-thie…

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) 0.44 4.11 -50.74 2 4 1 54 239.32 3 ↓
Mid Mid (pH 6-8) 0.44 3.11 -8.14 1 4 0 49 238.312 3 ↓
Mid Mid (pH 6-8) 0.44 3.08 -10.73 1 4 0 49 238.312 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-ethyl-3-[[(1S)-1-(3-thienyl)ethyl]amino]pyrrolidine-2,5-dione (3S)-1-ethyl-3-[[(1S)-1-(3-thien…

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) 0.81 5 -49.76 2 4 1 54 253.347 4 ↓
Mid Mid (pH 6-8) 0.81 4.09 -7.92 1 4 0 49 252.339 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-ethyl-3-[[(1R)-1-(3-thienyl)ethyl]amino]pyrrolidine-2,5-dione (3S)-1-ethyl-3-[[(1R)-1-(3-thien…

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) 0.81 5.11 -50.39 2 4 1 54 253.347 4 ↓
Mid Mid (pH 6-8) 0.81 4.02 -7.73 1 4 0 49 252.339 4 ↓

Parameters Provided:

ring.id = 211881
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 = 211881 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=211881&filter.purchasability=annotated

Embed Link to Results