UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-pyrrolidin-1-yl-acetamide N-butyl-N-[(3R)-1,1-dioxothiolan…

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 5.32 -50.38 1 5 1 59 303.448 6 ↓
Hi High (pH 8-9.5) 1.05 2.96 -16.93 0 5 0 58 302.44 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-pyrrolidin-1-yl-acetamide N-butyl-N-[(3S)-1,1-dioxothiolan…

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 5.33 -53.29 1 5 1 59 303.448 6 ↓
Hi High (pH 8-9.5) 1.05 2.96 -17.85 0 5 0 58 302.44 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-pyrrolidin-1-yl-propanamide (2R)-N-[(3R)-1,1-dioxothiolan-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) 0.32 4.06 -45.71 1 5 1 59 289.421 4 ↓
Hi High (pH 8-9.5) 0.32 1.72 -16.93 0 5 0 58 288.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-pyrrolidin-1-yl-propanamide (2R)-N-[(3S)-1,1-dioxothiolan-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) 0.32 3.99 -48.87 1 5 1 59 289.421 4 ↓
Hi High (pH 8-9.5) 0.32 1.67 -17.32 0 5 0 58 288.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-pyrrolidin-1-yl-propanamide (2S)-N-[(3R)-1,1-dioxothiolan-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) 0.32 4 -46.37 1 5 1 59 289.421 4 ↓
Hi High (pH 8-9.5) 0.32 1.46 -16.52 0 5 0 58 288.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-pyrrolidin-1-yl-propanamide (2S)-N-[(3S)-1,1-dioxothiolan-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) 0.32 3.99 -48.3 1 5 1 59 289.421 4 ↓
Hi High (pH 8-9.5) 0.32 1.49 -17.84 0 5 0 58 288.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-[[(3R)-1,1-dioxothiola…

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) -0.79 3.97 -60.02 1 7 0 99 318.395 4 ↓
Hi High (pH 8-9.5) -0.79 1.5 -56.5 0 7 -1 98 317.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-[[(3R)-1,1-dioxothiola…

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) -0.79 3.95 -58.89 1 7 0 99 318.395 4 ↓
Hi High (pH 8-9.5) -0.79 1.48 -55.78 0 7 -1 98 317.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[2-[[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]-2-oxo-ethyl]pyrrolidine-3-carboxyli (3S)-3-methyl-1-[2-[[(3R)-3-meth…

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) -0.09 2.78 -58.26 2 7 0 108 318.395 4 ↓
Hi High (pH 8-9.5) -0.09 0.29 -54.12 1 7 -1 107 317.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[2-[[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]-2-oxo-ethyl]pyrrolidine-3-carboxyli (3R)-3-methyl-1-[2-[[(3R)-3-meth…

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) -0.09 2.76 -58.46 2 7 0 108 318.395 4 ↓
Hi High (pH 8-9.5) -0.09 0.27 -54.36 1 7 -1 107 317.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-[[(3R)-1,1-dioxothiola…

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) -0.54 2.27 -61.13 2 7 0 108 304.368 4 ↓
Hi High (pH 8-9.5) -0.54 -0.2 -55.5 1 7 -1 107 303.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-ethyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-[[(3R)-1,1-dioxothiola…

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) -0.54 2.26 -60.12 2 7 0 108 304.368 4 ↓
Hi High (pH 8-9.5) -0.54 -0.23 -54.9 1 7 -1 107 303.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-ethyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[2-[[(3R)-1,1-dioxothiola…

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) -0.20 2.82 -57.14 2 7 0 108 318.395 5 ↓
Hi High (pH 8-9.5) -0.20 0.41 -53.9 1 7 -1 107 317.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-ethyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[2-[[(3R)-1,1-dioxothiola…

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) -0.20 2.74 -62.5 2 7 0 108 318.395 5 ↓
Hi High (pH 8-9.5) -0.20 0.33 -59.81 1 7 -1 107 317.387 5 ↓

Parameters Provided:

ring.id = 28776
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 = 28776 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28776&filter.purchasability=annotated

Embed Link to Results