UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopentyl-3-methyl-5-(1-methylpyrazol-4-yl)-4H-pyrazolo[5,4-d]imidazole 1-isopentyl-3-methyl-5-(1-methyl…

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) 2.35 7.21 -11.1 1 6 0 64 272.356 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(5-fluoro-2-pyrazol-1-yl-phenyl)-1-isopropyl-3-methyl-4H-pyrazolo[5,4-d]imidazole 5-(5-fluoro-2-pyrazol-1-yl-pheny…

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) 3.08 10.09 -11.48 1 6 0 64 324.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-1-(o-tolyl)-5-tetrahydropyran-4-yl-4H-pyrazolo[5,4-d]imidazole 3-methyl-1-(o-tolyl)-5-tetrahydr…

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) 2.55 8.53 -9.78 1 5 0 56 296.374 2 ↓
Lo Low (pH 4.5-6) 2.55 8.88 -34.13 2 5 1 57 297.382 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-methyl-1-phenyl-2H-pyrazolo[3,4-d]imidazol-5-yl)phenol 2-(3-methyl-1-phenyl-2H-pyrazolo…

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) 3.32 8.41 -44.86 2 5 0 71 290.326 2 ↓
Ref Reference (pH 7) 3.32 7.43 -12.24 2 5 0 67 290.326 2 ↓
Hi High (pH 8-9.5) 3.32 8.2 -53.75 1 5 -1 70 289.318 2 ↓

Parameters Provided:

ring.id = 23007
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 = 23007 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23007&filter.purchasability=annotated

Embed Link to Results