UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3-amino-4-chloro-phenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one 1-[(3-amino-4-chloro-phenyl)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) 2.96 8.46 -6.67 2 3 0 46 300.789 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorobenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one 1-(4-fluorobenzyl)-1,3,4,5-tetra…

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) 3.03 10.07 -6.78 0 2 0 20 269.319 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-chloro-6-fluorobenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one 1-(2-chloro-6-fluorobenzyl)-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) 3.62 1.99 -8.64 0 2 0 20 303.764 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxybenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one 1-(4-methoxybenzyl)-1,3,4,5-tetr…

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) 2.93 9.31 -7.85 0 3 0 30 281.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorobenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one 1-(3-chlorobenzyl)-1,3,4,5-tetra…

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) 3.53 10.52 -7.79 0 2 0 20 285.774 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(tert-butyl)benzyl]-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one 1-[4-(tert-butyl)benzyl]-1,3,4,5…

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) 4.58 2.75 -6.82 0 2 0 20 307.437 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dichlorobenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one 1-(3,4-dichlorobenzyl)-1,3,4,5-t…

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 1.32 -5.69 0 2 0 20 320.219 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-methylbenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one 1-(3-methylbenzyl)-1,3,4,5-tetra…

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) 3.29 1.93 -7.17 0 2 0 20 265.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorobenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one 1-(4-chlorobenzyl)-1,3,4,5-tetra…

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) 3.55 10.52 -6.33 0 2 0 20 285.774 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-fluorobenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one 1-(3-fluorobenzyl)-1,3,4,5-tetra…

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) 3.01 10.07 -8.83 0 2 0 20 269.319 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-chlorobenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one 1-(2-chlorobenzyl)-1,3,4,5-tetra…

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) 3.50 10.38 -7.3 0 2 0 20 285.774 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-dichlorobenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one 1-(2,4-dichlorobenzyl)-1,3,4,5-t…

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 10.9 -6.45 0 2 0 20 320.219 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,6-dichlorobenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one 1-(2,6-dichlorobenzyl)-1,3,4,5-t…

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) 4.13 10.61 -6.16 0 2 0 20 320.219 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-methylbenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one 1-(2-methylbenzyl)-1,3,4,5-tetra…

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 1.68 -7.26 0 2 0 20 265.356 2 ↓

Parameters Provided:

ring.id = 124153
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 = 124153 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=124153&filter.purchasability=annotated

Embed Link to Results