UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-cyanophenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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) 4.22 9.22 -18.81 2 7 0 96 440.503 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(2-methylthiophenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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) 4.85 9.98 -15.86 2 6 0 72 461.587 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(3-fluoro-4-methylphenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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) 5.01 9.52 -14.78 2 6 0 72 447.51 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-difluorophenyl)-1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)urea 3-(3,4-difluorophenyl)-1-(4-((6,…

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) 4.72 8.94 -16.12 2 6 0 72 451.473 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(3-nitrophenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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) 4.40 9.51 -17.08 2 9 0 118 460.49 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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) 5.44 8.6 -15.82 2 7 0 81 499.489 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-fluoro-3-nitrophenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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) 4.52 9.55 -18.27 2 9 0 118 478.48 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,3-dichlorophenyl)-1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)urea 3-(2,3-dichlorophenyl)-1-(4-((6,…

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) 5.73 9.94 -13.65 2 6 0 72 484.383 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-methylphenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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) 4.92 9.5 -15.73 2 6 0 72 429.52 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(3-cyanophenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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) 4.20 9.21 -21.41 2 7 0 96 440.503 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-ethoxyphenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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) 4.90 9.03 -16.24 2 7 0 81 459.546 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(2-methyl-4-nitrophenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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) 4.80 10.45 -18.92 2 9 0 118 474.517 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-chloro-2-nitrophenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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) 5.03 10.37 -13.83 2 9 0 118 494.935 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(3-chloro-4-fluorophenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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) 5.24 9.39 -15.62 2 6 0 72 467.928 6 ↓

Parameters Provided:

ring.id = 18701
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 = 18701 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18701&filter.purchasability=annotated

Embed Link to Results