UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4E)-4-[(4-methoxy-3-methyl-phenyl)methylene]-2-(o-tolyl)isoquinoline-1,3-dione (4E)-4-[(4-methoxy-3-methyl-phen…

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) 5.07 12.6 -13.08 0 4 0 48 383.447 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(Z)-[2-(2-methoxyphenyl)-1,3-dioxo-4-isoquinolylidene]methyl]benzoic 4-[(Z)-[2-(2-methoxyphenyl)-1,3-…

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) 4.16 10.91 -68.8 0 6 -1 88 398.394 4 ↓

Analogs

7167766
7167766

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[1,3-dioxo-2-(p-tolyl)-4-isoquinolylidene]methyl]benzoic 4-[(E)-[1,3-dioxo-2-(p-tolyl)-4-…

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) 4.39 12.72 -50.28 0 5 -1 79 382.395 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4E)-4-[(4-hydroxy-3-nitro-phenyl)methylene]-2-(p-tolyl)isoquinoline-1,3-dione (4E)-4-[(4-hydroxy-3-nitro-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) 4.14 10.96 -16.5 1 7 0 105 400.39 3 ↓
Mid Mid (pH 6-8) 4.14 11.96 -42.92 0 7 -1 108 399.382 3 ↓

Parameters Provided:

ring.id = 94548
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 = 94548 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=94548&filter.purchasability=annotated

Embed Link to Results