UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34937709
34937709
34937710
34937710
34937711
34937711
34937712
34937712

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(azepan-1-yl)-2-[[(1S)-1-cyclohexylethyl]amino]propan-1-one (2S)-1-(azepan-1-yl)-2-[[(1S)-1-…

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) 3.81 8.85 -36.79 2 3 1 37 281.464 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(azepan-1-yl)-2-[[(1R)-1-cyclohexylethyl]amino]propan-1-one (2S)-1-(azepan-1-yl)-2-[[(1R)-1-…

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) 3.81 8.92 -37.04 2 3 1 37 281.464 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(azepan-1-yl)-2-[[(1S)-1-cyclohexylethyl]amino]propan-1-one (2R)-1-(azepan-1-yl)-2-[[(1S)-1-…

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) 3.81 8.87 -35.87 2 3 1 37 281.464 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(azepan-1-yl)-2-[[(1R)-1-cyclohexylethyl]amino]propan-1-one (2R)-1-(azepan-1-yl)-2-[[(1R)-1-…

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) 3.81 8.84 -36.7 2 3 1 37 281.464 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azepan-1-yl)-2-[[(1S)-1-cyclohexylethyl]amino]ethanone 1-(azepan-1-yl)-2-[[(1S)-1-cyclo…

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) 3.48 8.61 -39.55 2 3 1 37 267.437 4 ↓
Hi High (pH 8-9.5) 3.48 7.4 -6.67 1 3 0 32 266.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azepan-1-yl)-2-[[(1R)-1-cyclohexylethyl]amino]ethanone 1-(azepan-1-yl)-2-[[(1R)-1-cyclo…

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) 3.48 8.61 -39.52 2 3 1 37 267.437 4 ↓
Hi High (pH 8-9.5) 3.48 7.63 -6.49 1 3 0 32 266.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(azepan-1-yl)-2-[[(1S)-1-cyclohexylpropyl]amino]propan-1-one (2S)-1-(azepan-1-yl)-2-[[(1S)-1-…

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) 4.35 9.63 -35.9 2 3 1 37 295.491 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(azepan-1-yl)-2-[[(1R)-1-cyclohexylpropyl]amino]propan-1-one (2S)-1-(azepan-1-yl)-2-[[(1R)-1-…

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) 4.35 9.14 -34.83 2 3 1 37 295.491 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(azepan-1-yl)-2-[[(1S)-1-cyclohexylpropyl]amino]propan-1-one (2R)-1-(azepan-1-yl)-2-[[(1S)-1-…

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) 4.35 9.65 -35.31 2 3 1 37 295.491 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(azepan-1-yl)-2-[[(1R)-1-cyclohexylpropyl]amino]propan-1-one (2R)-1-(azepan-1-yl)-2-[[(1R)-1-…

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) 4.35 9.67 -35.75 2 3 1 37 295.491 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azepan-1-yl)-2-[[(1S)-1-cyclohexylpropyl]amino]ethanone 1-(azepan-1-yl)-2-[[(1S)-1-cyclo…

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) 4.02 9.29 -38.85 2 3 1 37 281.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azepan-1-yl)-2-[[(1R)-1-cyclohexylpropyl]amino]ethanone 1-(azepan-1-yl)-2-[[(1R)-1-cyclo…

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) 4.02 9.27 -39.04 2 3 1 37 281.464 5 ↓

Analogs

37818896
37818896
42863226
42863226
42863229
42863229
42863231
42863231
42863234
42863234

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azepan-1-yl)-2-(cyclohexylmethylamino)ethanone 1-(azepan-1-yl)-2-(cyclohexylmet…

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) 2.80 8.28 -43.05 2 3 1 37 253.41 4 ↓

Analogs

42862322
42862322
42862324
42862324
42862327
42862327
42862329
42862329

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(azepan-1-yl)-2-(cyclohexylmethylamino)propan-1-one (2S)-1-(azepan-1-yl)-2-(cyclohex…

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) 3.48 8.56 -39.54 2 3 1 37 267.437 4 ↓

Analogs

42862322
42862322
42862324
42862324
42862327
42862327
42862329
42862329

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(azepan-1-yl)-2-(cyclohexylmethylamino)propan-1-one (2R)-1-(azepan-1-yl)-2-(cyclohex…

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) 3.48 8.6 -39.47 2 3 1 37 267.437 4 ↓

Parameters Provided:

ring.id = 221384
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 = 221384 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=221384&filter.purchasability=annotated

Embed Link to Results