UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41849158
41849158
48353846
48353846
57498617
57498617
20031167
20031167
6218637
6218637

Draw Identity 99% 90% 80% 70%

Popular Name: azepan-1-yl-(2-phenoxy-3-pyridyl)methanone azepan-1-yl-(2-phenoxy-3-pyridyl…

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) 3.12 8.16 -15.7 0 4 0 42 296.37 3 ↓

Analogs

13860728
13860728

Draw Identity 99% 90% 80% 70%

Popular Name: azepan-1-yl-[2-[3-(trifluoromethyl)phenoxy]-3-pyridyl]methanone azepan-1-yl-[2-[3-(trifluorometh…

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) 4.00 9.18 -15.24 0 4 0 42 364.367 4 ↓

Analogs

127908
127908
8429059
8429059

Draw Identity 99% 90% 80% 70%

Popular Name: azepan-1-yl-[2-(4-chlorophenoxy)-3-pyridyl]methanone azepan-1-yl-[2-(4-chlorophenoxy)…

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) 3.80 8.5 -13.33 0 4 0 42 330.815 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(4-fluorophenoxy)-3-pyridyl]-[(5S)-3,3,5-trimethylazepan-1-yl]methanone [2-(4-fluorophenoxy)-3-pyridyl]-…

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) 4.18 9.6 -13.12 0 4 0 42 356.441 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(4-fluorophenoxy)-3-pyridyl]-[(5R)-3,3,5-trimethylazepan-1-yl]methanone [2-(4-fluorophenoxy)-3-pyridyl]-…

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) 4.18 9.54 -13.19 0 4 0 42 356.441 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[[3-(azepane-1-carbonyl)-2-pyridyl]oxy]phenyl]propane-2-sulfonamide N-[3-[[3-(azepane-1-carbonyl)-2-…

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) 3.07 6.77 -19 1 7 0 89 417.531 6 ↓
Mid Mid (pH 6-8) 3.07 6.59 -58.69 0 7 -1 91 416.523 6 ↓

Analogs

48353846
48353846
57498617
57498617
20031167
20031167
6218637
6218637

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(4-methylphenoxy)-3-pyridyl]-[(5R)-3,3,5-trimethylazepan-1-yl]methanone [2-(4-methylphenoxy)-3-pyridyl]-…

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) 4.47 10.14 -15.19 0 4 0 42 352.478 3 ↓

Analogs

48353846
48353846
57498617
57498617
20031167
20031167
6218637
6218637

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(4-methylphenoxy)-3-pyridyl]-[(5S)-3,3,5-trimethylazepan-1-yl]methanone [2-(4-methylphenoxy)-3-pyridyl]-…

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) 4.47 10.24 -15.21 0 4 0 42 352.478 3 ↓

Analogs

6218637
6218637

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2,4-dimethylphenoxy)-3-pyridyl]-[(5R)-3,3,5-trimethylazepan-1-yl]methanone [2-(2,4-dimethylphenoxy)-3-pyrid…

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) 4.84 10.73 -15.06 0 4 0 42 366.505 3 ↓

Analogs

6218637
6218637

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2,4-dimethylphenoxy)-3-pyridyl]-[(5S)-3,3,5-trimethylazepan-1-yl]methanone [2-(2,4-dimethylphenoxy)-3-pyrid…

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) 4.84 10.79 -14.85 0 4 0 42 366.505 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[3-(azepane-1-carbonyl)-2-pyridyl]oxy]phenyl]-3-isopropyl-urea 1-[3-[[3-(azepane-1-carbonyl)-2-…

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) 3.28 7.51 -26.05 2 7 0 84 396.491 5 ↓

Parameters Provided:

ring.id = 309493
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 = 309493 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=309493&filter.purchasability=annotated

Embed Link to Results