UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-4-(4-pyridylmethylsulfamoyl)pyrrole-2-carboxylic 1-ethyl-4-(4-pyridylmethylsulfam…

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) 0.21 3.53 -52.45 1 7 -1 104 308.339 6 ↓
Lo Low (pH 4.5-6) 0.21 3.99 -72.89 2 7 0 105 309.347 6 ↓

Analogs

36776358
36776358
20486393
20486393
22158939
22158939

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[ethyl(4-pyridylmethyl)sulfamoyl]-1H-pyrrole-2-carboxylic 4-[ethyl(4-pyridylmethyl)sulfamo…

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) 0.39 3.81 -53.3 1 7 -1 106 308.339 6 ↓
Lo Low (pH 4.5-6) 0.39 4.26 -75.39 2 7 0 107 309.347 6 ↓

Analogs

36776358
36776358
22159192
22159192
22159196
22159196

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[methyl-[(1S)-1-(4-pyridyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic 4-[methyl-[(1S)-1-(4-pyridyl)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) 0.57 3.44 -53.24 1 7 -1 106 308.339 5 ↓
Lo Low (pH 4.5-6) 0.57 3.9 -63.78 2 7 0 107 309.347 5 ↓

Analogs

36776358
36776358
22159192
22159192
22159196
22159196

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[methyl-[(1R)-1-(4-pyridyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic 4-[methyl-[(1R)-1-(4-pyridyl)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) 0.57 3.1 -52.49 1 7 -1 106 308.339 5 ↓
Lo Low (pH 4.5-6) 0.57 3.55 -72.31 2 7 0 107 309.347 5 ↓

Parameters Provided:

ring.id = 113379
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 = 113379 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=113379&filter.purchasability=annotated

Embed Link to Results