UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(5-isopropyl-1,3,4-thiadi 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6…

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) 1.80 4.41 -27.31 3 7 0 96 369.516 7 ↓
Mid Mid (pH 6-8) 1.99 3.18 -58.9 2 7 -1 102 368.508 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(5-methyl-1,3,4-thiadiazo 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6…

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) 0.74 3.05 -28.2 3 7 0 96 341.462 6 ↓
Mid Mid (pH 6-8) 0.93 1.82 -58.83 2 7 -1 102 340.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(1,3,4-thiadiazol-2-yl)pe 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6…

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) 1.03 2.31 -28.11 3 7 0 96 327.435 6 ↓
Mid Mid (pH 6-8) 1.21 1.08 -56.51 2 7 -1 102 326.427 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(5-isobutyl-1,3,4-thiadia 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6…

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) 2.06 5.16 -27.14 3 7 0 96 383.543 8 ↓
Mid Mid (pH 6-8) 2.25 3.83 -59.09 2 7 -1 102 382.535 8 ↓

Parameters Provided:

ring.id = 582394
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 = 582394 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=582394&filter.purchasability=annotated

Embed Link to Results