UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-2,5-dioxo-1-pentyl-pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic 2-[(3S)-2,5-dioxo-1-pentyl-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) 1.89 8.25 -49.53 0 6 -1 90 321.378 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-[(1R)-1-methylpropyl]-2,5-dioxo-pyrrolidin-3-yl]sulfanylpyridine-4-carboxylic 2-[(3S)-1-[(1R)-1-methylpropyl]-…

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) 1.50 7.68 -49.09 0 6 -1 90 307.351 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-[(1S)-1-methylpropyl]-2,5-dioxo-pyrrolidin-3-yl]sulfanylpyridine-4-carboxylic 2-[(3S)-1-[(1S)-1-methylpropyl]-…

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) 1.50 7.69 -49.27 0 6 -1 90 307.351 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-2,5-dioxo-1-propyl-pyrrolidin-3-yl]sulfanylpyridine-4-carboxylic 2-[(3S)-2,5-dioxo-1-propyl-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) 1.17 6.82 -49.32 0 6 -1 90 293.324 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-isopropyl-2,5-dioxo-pyrrolidin-3-yl]sulfanylpyridine-4-carboxylic 2-[(3S)-1-isopropyl-2,5-dioxo-py…

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) 0.96 6.62 -49.28 0 6 -1 90 293.324 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-methyl-2,5-dioxo-pyrrolidin-3-yl]sulfanylpyridine-4-carboxylic 2-[(3S)-1-methyl-2,5-dioxo-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) 0.29 5.08 -49.71 0 6 -1 90 265.27 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-ethyl-2,5-dioxo-pyrrolidin-3-yl]sulfanylpyridine-4-carboxylic 2-[(3S)-1-ethyl-2,5-dioxo-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) 0.67 6.06 -49.49 0 6 -1 90 279.297 4 ↓

Analogs

3881061
3881061
19878583
19878583

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3S)-1-[(1R)-1-methylpropyl]-2,5-dioxo-pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic 6-[(3S)-1-[(1R)-1-methylpropyl]-…

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 7.67 -50.96 0 6 -1 90 307.351 5 ↓

Analogs

3881061
3881061
19878583
19878583

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3S)-1-[(1S)-1-methylpropyl]-2,5-dioxo-pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic 6-[(3S)-1-[(1S)-1-methylpropyl]-…

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 7.68 -50.92 0 6 -1 90 307.351 5 ↓

Analogs

75117
75117

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3S)-2,5-dioxo-1-propyl-pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic 6-[(3S)-2,5-dioxo-1-propyl-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) 0.88 6.81 -51.26 0 6 -1 90 293.324 5 ↓

Analogs

19878583
19878583
3881061
3881061

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3S)-1-isopropyl-2,5-dioxo-pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic 6-[(3S)-1-isopropyl-2,5-dioxo-py…

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) 0.68 6.61 -51.14 0 6 -1 90 293.324 4 ↓

Analogs

4276263
4276263

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3S)-1-methyl-2,5-dioxo-pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic 6-[(3S)-1-methyl-2,5-dioxo-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) 0.00 5.07 -51.52 0 6 -1 90 265.27 3 ↓

Analogs

75117
75117

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3S)-1-ethyl-2,5-dioxo-pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic 6-[(3S)-1-ethyl-2,5-dioxo-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) 0.38 6.05 -51.39 0 6 -1 90 279.297 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dimethyl-2-[(3R)-1-methyl-2,5-dioxo-pyrrolidin-3-yl]sulfanyl-pyridine-3-carboxylic 4,6-dimethyl-2-[(3R)-1-methyl-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) 0.77 6.38 -55.58 0 6 -1 90 293.324 3 ↓
Lo Low (pH 4.5-6) 0.77 6.65 -45.32 1 6 0 92 294.332 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-ethyl-2,5-dioxo-pyrrolidin-3-yl]sulfanyl-4,6-dimethyl-pyridine-3-carboxylic 2-[(3S)-1-ethyl-2,5-dioxo-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) 1.14 7.31 -55.56 0 6 -1 90 307.351 4 ↓
Lo Low (pH 4.5-6) 1.14 7.6 -45.14 1 6 0 92 308.359 4 ↓

Parameters Provided:

ring.id = 375484
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 = 375484 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=375484&filter.purchasability=annotated

Embed Link to Results