UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(3-bromo-5-ethoxy-4-hydroxy-phenyl)methylene]isoquinoline-1,3-dione (4Z)-4-[(3-bromo-5-ethoxy-4-hydr…

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) 3.37 5.08 -15.39 2 5 0 79 388.217 3 ↓
Hi High (pH 8-9.5) 3.37 6 -53.77 1 5 -1 82 387.209 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4Z)-1,3-dioxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methylene]-2-isoquinolyl]propanoic 3-[(4Z)-1,3-dioxo-4-[[4-(trifluo…

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) 6.25 10.72 -60.39 0 5 -1 79 420.388 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4Z)-1,3-dioxo-4-[[4-(trifluoromethoxy)phenyl]methylene]-2-isoquinolyl]propanoic 3-[(4Z)-1,3-dioxo-4-[[4-(trifluo…

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) 3.24 9.05 -64.44 0 6 -1 88 404.32 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4Z)-1,3-dioxo-4-[[4-(trifluoromethylsulfanyl)phenyl]methylene]-2-isoquinolyl]acetic 2-[(4Z)-1,3-dioxo-4-[[4-(trifluo…

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) 5.98 10.34 -63.69 0 5 -1 79 406.361 5 ↓

Analogs

8239507
8239507

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4Z)-1,3-dioxo-4-[[4-(trifluoromethoxy)phenyl]methylene]-2-isoquinolyl]acetic 2-[(4Z)-1,3-dioxo-4-[[4-(trifluo…

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) 2.97 8.67 -69.44 0 6 -1 88 390.293 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[[4-(methylamino)-3-nitro-phenyl]methylene]isoquinoline-1,3-dione (4Z)-4-[[4-(methylamino)-3-nitro…

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) 2.43 6.05 -13.53 2 7 0 108 323.308 3 ↓

Analogs

15662049
15662049

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]-2-methoxy-phenoxy]-N-methyl-acetamide 2-[4-[(Z)-(1,3-dioxo-4-isoquinol…

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) 1.44 4.95 -22.88 2 7 0 97 366.373 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4E)-4-[[4-(difluoromethoxy)-3-ethoxy-phenyl]methylene]isoquinoline-1,3-dione (4E)-4-[[4-(difluoromethoxy)-3-e…

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) 3.27 6.43 -11.27 1 5 0 68 359.328 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-[(Z)-(1,3-dioxo-4-isoquinolylidene)methyl]phenoxy]butanenitrile 4-[3-[(Z)-(1,3-dioxo-4-isoquinol…

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) 2.45 7.88 -17.47 1 5 0 83 332.359 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(2,3-dichlorophenyl)methylene]isoquinoline-1,3-dione (4Z)-4-[(2,3-dichlorophenyl)meth…

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) 3.95 7.28 -8.97 1 3 0 50 318.159 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(2-chlorophenyl)methylene]isoquinoline-1,3-dione (4Z)-4-[(2-chlorophenyl)methylen…

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 6.81 -8.81 1 3 0 50 283.714 1 ↓

Parameters Provided:

ring.id = 36830
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 = 36830 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=36830&filter.purchasability=annotated

Embed Link to Results