UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

23283482
23283482
23283168
23283168

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R)-1-[(3S)-1-ethyl-3-piperidyl]ethyl]amino]azepan-2-one (3R)-3-[[(1R)-1-[(3S)-1-ethyl-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) 1.61 6.08 -104.76 4 4 2 50 269.433 4 ↓
Hi High (pH 8-9.5) 1.61 5.96 -41.53 3 4 1 46 268.425 4 ↓

Analogs

23283482
23283482
23283168
23283168

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R)-1-[(3R)-1-ethyl-3-piperidyl]ethyl]amino]azepan-2-one (3R)-3-[[(1R)-1-[(3R)-1-ethyl-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) 1.61 6.16 -102.17 4 4 2 50 269.433 4 ↓
Hi High (pH 8-9.5) 1.61 6.02 -41.09 3 4 1 46 268.425 4 ↓

Analogs

23283482
23283482
23283168
23283168

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S)-1-[(3R)-1-methyl-3-piperidyl]ethyl]amino]azepan-2-one (3R)-3-[[(1S)-1-[(3R)-1-methyl-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) 1.23 5.28 -101.49 4 4 2 50 255.406 3 ↓
Hi High (pH 8-9.5) 1.23 5.1 -40.41 3 4 1 46 254.398 3 ↓

Analogs

23283482
23283482
23283168
23283168

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R)-1-[(3R)-1-methyl-3-piperidyl]ethyl]amino]azepan-2-one (3R)-3-[[(1R)-1-[(3R)-1-methyl-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) 1.23 5.5 -101.76 4 4 2 50 255.406 3 ↓
Hi High (pH 8-9.5) 1.23 5.36 -41.98 3 4 1 46 254.398 3 ↓

Analogs

23283482
23283482
23283168
23283168

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S)-1-[(3S)-1-methyl-3-piperidyl]ethyl]amino]azepan-2-one (3R)-3-[[(1S)-1-[(3S)-1-methyl-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) 1.23 5.36 -101.83 4 4 2 50 255.406 3 ↓
Hi High (pH 8-9.5) 1.23 5.03 -41.15 3 4 1 46 254.398 3 ↓

Analogs

23283482
23283482
23283168
23283168

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R)-1-[(3S)-1-methyl-3-piperidyl]ethyl]amino]azepan-2-one (3R)-3-[[(1R)-1-[(3S)-1-methyl-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) 1.23 5.43 -104.44 4 4 2 50 255.406 3 ↓
Hi High (pH 8-9.5) 1.23 5.31 -42.6 3 4 1 46 254.398 3 ↓

Analogs

23283482
23283482
23283168
23283168

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R)-1-[(3S)-1-propyl-3-piperidyl]ethyl]amino]azepan-2-one (3R)-3-[[(1R)-1-[(3S)-1-propyl-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) 2.11 6.82 -106.3 4 4 2 50 283.46 5 ↓
Hi High (pH 8-9.5) 2.11 6.71 -42.3 3 4 1 46 282.452 5 ↓

Analogs

23283482
23283482
23283168
23283168

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R)-1-[(3R)-1-propyl-3-piperidyl]ethyl]amino]azepan-2-one (3R)-3-[[(1R)-1-[(3R)-1-propyl-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) 2.11 6.91 -103.7 4 4 2 50 283.46 5 ↓
Hi High (pH 8-9.5) 2.11 6.76 -41.82 3 4 1 46 282.452 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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) 1.94 6.01 -43.66 3 6 1 75 326.461 5 ↓
Hi High (pH 8-9.5) 1.94 5.83 -9.16 2 6 0 71 325.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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) 1.94 6.02 -44.74 3 6 1 75 326.461 5 ↓
Hi High (pH 8-9.5) 1.94 5.77 -9.72 2 6 0 71 325.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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) 1.94 6.01 -44.76 3 6 1 75 326.461 5 ↓
Hi High (pH 8-9.5) 1.94 5.66 -9.26 2 6 0 71 325.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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) 1.94 6.02 -43.63 3 6 1 75 326.461 5 ↓
Hi High (pH 8-9.5) 1.94 5.68 -9.43 2 6 0 71 325.453 5 ↓

Parameters Provided:

ring.id = 129131
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 = 129131 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=129131&filter.purchasability=annotated

Embed Link to Results