UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(5-acetamido-2-fluoro-benzoyl)-N-thiazol-2-yl-pyrrolidine-2-carboxamide (2S)-1-(5-acetamido-2-fluoro-ben…

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) 0.46 6.05 -34.38 2 7 0 91 376.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(3-chloro-4-hydroxy-benzoyl)-N-thiazol-2-yl-pyrrolidine-2-carboxamide (2R)-1-(3-chloro-4-hydroxy-benzo…

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) 1.54 4.34 -24.15 2 6 0 83 351.815 3 ↓
Hi High (pH 8-9.5) 1.54 5.12 -59.93 1 6 -1 85 350.807 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3-chloro-4-hydroxy-benzoyl)-N-thiazol-2-yl-pyrrolidine-2-carboxamide (2S)-1-(3-chloro-4-hydroxy-benzo…

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) 1.54 5.12 -27.55 2 6 0 83 351.815 3 ↓
Hi High (pH 8-9.5) 1.54 5.89 -61.56 1 6 -1 85 350.807 3 ↓

Analogs

41815514
41815514
6273749
6273749
4373613
4373613
4528237
4528237

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-pentoxybenzoyl)-N-thiazol-2-yl-pyrrolidine-2-carboxamide (2R)-1-(4-pentoxybenzoyl)-N-thia…

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) 3.15 9.23 -22.94 1 6 0 72 387.505 8 ↓

Analogs

41815513
41815513
6273749
6273749
4373613
4373613

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-pentoxybenzoyl)-N-thiazol-2-yl-pyrrolidine-2-carboxamide (2S)-1-(4-pentoxybenzoyl)-N-thia…

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) 3.15 10.01 -24.85 1 6 0 72 387.505 8 ↓

Parameters Provided:

ring.id = 63512
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 = 63512 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=63512&filter.purchasability=annotated

Embed Link to Results