UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42251362
42251362
42251367
42251367
42251370
42251370

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aR)-4-[(5-chlorothiadiazol-4-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (4aR,8aR)-4-[(5-chlorothiadiazol…

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) 2.61 2.95 -4.01 0 4 0 38 273.789 2 ↓
Mid Mid (pH 6-8) 2.61 5.17 -31.62 1 4 1 39 274.797 2 ↓

Analogs

42251367
42251367
42251370
42251370
42251357
42251357

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-4-[(5-chlorothiadiazol-4-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (4aR,8aS)-4-[(5-chlorothiadiazol…

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) 2.61 2.62 -4.18 0 4 0 38 273.789 2 ↓
Mid Mid (pH 6-8) 2.61 4.79 -33.19 1 4 1 39 274.797 2 ↓

Analogs

42251370
42251370
42251357
42251357
42251362
42251362

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aR)-4-[(5-chlorothiadiazol-4-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (4aS,8aR)-4-[(5-chlorothiadiazol…

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) 2.61 2.9 -3.95 0 4 0 38 273.789 2 ↓
Mid Mid (pH 6-8) 2.61 5.08 -33.38 1 4 1 39 274.797 2 ↓

Analogs

42251357
42251357
42251362
42251362
42251367
42251367

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-4-[(5-chlorothiadiazol-4-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (4aS,8aS)-4-[(5-chlorothiadiazol…

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) 2.61 2.66 -4.31 0 4 0 38 273.789 2 ↓
Mid Mid (pH 6-8) 2.61 4.87 -31.86 1 4 1 39 274.797 2 ↓

Parameters Provided:

ring.id = 616583
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 = 616583 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=616583&filter.purchasability=annotated

Embed Link to Results