UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R,7aS)-1-benzyl-2-hydroxy-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7,7a (4aR,5R,7aS)-1-benzyl-2-hydroxy-…

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) 1.98 4.1 -49.16 2 9 -1 123 498.441 5 ↓
Ref Reference (pH 7) 1.43 3.62 -61.02 2 9 -1 123 498.441 5 ↓
Hi High (pH 8-9.5) 2.99 3.66 -106.05 1 9 -2 126 497.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S,7aS)-1-benzyl-2-hydroxy-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7,7a (4aR,5S,7aS)-1-benzyl-2-hydroxy-…

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) 1.98 5.28 -60.27 2 9 -1 123 498.441 5 ↓
Ref Reference (pH 7) 1.43 5.25 -59.68 2 9 -1 123 498.441 5 ↓
Hi High (pH 8-9.5) 2.99 4.47 -107.03 1 9 -2 126 497.433 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R,7aS)-1-benzyl-2-hydroxy-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7,7a (4aS,5R,7aS)-1-benzyl-2-hydroxy-…

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) 1.98 5.8 -64.51 2 9 -1 123 498.441 5 ↓
Ref Reference (pH 7) 1.43 6.17 -61.98 2 9 -1 123 498.441 5 ↓
Hi High (pH 8-9.5) 2.99 5.49 -98.63 1 9 -2 126 497.433 5 ↓

Parameters Provided:

ring.id = 605211
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 = 605211 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=605211&filter.purchasability=annotated

Embed Link to Results