UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6Z)-6-[4-(4-chlorophenyl)-5-methyl-1,2-dihydropyrazol-3-ylidene]-2,3-dimethoxy-cyclohexa-2,4-dien-1 (6Z)-6-[4-(4-chlorophenyl)-5-met…

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) 4.17 6.42 -8.71 2 5 0 67 344.798 4 ↓
Mid Mid (pH 6-8) 4.17 7.22 -55.3 1 5 -1 70 343.79 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-chlorophenyl)-4-(2-fluorophenyl)-1H-pyrazol-3-amine 5-(4-chlorophenyl)-4-(2-fluoroph…

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) 4.12 7.41 -6.83 3 3 0 55 287.725 2 ↓
Lo Low (pH 4.5-6) 4.12 7.59 -31.53 4 3 1 56 288.733 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-amine 4-(3-methoxyphenyl)-5-(4-methoxy…

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) 3.41 5.58 -7.66 3 5 0 73 295.342 4 ↓
Mid Mid (pH 6-8) 3.41 5.73 -31.71 4 5 1 74 296.35 4 ↓

Parameters Provided:

ring.id = 114803
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 = 114803 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=114803&filter.purchasability=annotated

Embed Link to Results