UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(5-bromo-2-thienyl)sulfonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (2S)-4-[(5-bromo-2-thienyl)sulfo…

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) 3.67 5.69 -13.01 1 6 0 76 445.36 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(5-bromo-2-thienyl)sulfonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (2R)-4-[(5-bromo-2-thienyl)sulfo…

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) 3.67 5.75 -12.52 1 6 0 76 445.36 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-4-(2-thienylsulfonyl)-2,3-dihydro-1,4-benzoxazine 6-fluoro-4-(2-thienylsulfonyl)-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) 2.91 4.22 -11.75 0 4 0 47 299.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-chloro-2-thienyl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine 4-[(5-chloro-2-thienyl)sulfonyl]…

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) 3.71 4.84 -9.95 0 4 0 47 333.793 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-3-methyl-thiophene-2-carboxylic 5-(2,3-dihydro-1,4-benzoxazin-4-…

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) 2.95 5.42 -48.75 0 6 -1 87 338.386 3 ↓

Parameters Provided:

ring.id = 34452
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 = 34452 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=34452&filter.purchasability=annotated

Embed Link to Results