UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

539331
539331
539332
539332
539333
539333

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aS)-4-phenyl-2-thioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one (3aR,6aS)-4-phenyl-2-thioxo-3,3a…

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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) 1.34 2.02 -11.98 3 5 0 56 234.284 1 ↓

Analogs

539332
539332
539333
539333
539330
539330

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-4-phenyl-2-thioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one (3aR,6aR)-4-phenyl-2-thioxo-3,3a…

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) 1.34 2.61 -21.9 3 5 0 56 234.284 1 ↓

Analogs

539333
539333
539330
539330
539331
539331

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aS)-4-phenyl-2-thioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one (3aS,6aS)-4-phenyl-2-thioxo-3,3a…

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) 1.34 2.44 -22.32 3 5 0 56 234.284 1 ↓

Analogs

539330
539330
539331
539331

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-4-phenyl-2-thioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one (3aS,6aR)-4-phenyl-2-thioxo-3,3a…

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) 1.34 2.09 -11.83 3 5 0 56 234.284 1 ↓

Parameters Provided:

ring.id = 221155
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 = 221155 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221155&filter.purchasability=annotated

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