Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_5g0fj91s4hm2tlvs4lrdan0t00, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

23283168
23283168
23283170
23283170

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(1-isopropyl-4-piperidyl)amino]azepan-2-one (3R)-3-[(1-isopropyl-4-piperidyl…

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) 1.19 3.23 -39.81 3 4 1 49 254.398 3 ↓
Hi High (pH 8-9.5) 1.19 5.27 -39.07 3 4 1 46 254.398 3 ↓
Lo Low (pH 4.5-6) 1.19 5.44 -106.8 4 4 2 50 255.406 3 ↓

Analogs

23283168
23283168
23283170
23283170

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(1-isopropyl-4-piperidyl)amino]azepan-2-one (3S)-3-[(1-isopropyl-4-piperidyl…

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) 1.19 2.95 -39.29 3 4 1 49 254.398 3 ↓
Hi High (pH 8-9.5) 1.19 5.19 -38.69 3 4 1 46 254.398 3 ↓
Lo Low (pH 4.5-6) 1.19 5.16 -108.35 4 4 2 50 255.406 3 ↓

Analogs

23283480
23283480
23283482
23283482

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(2R,4S,5R)-1,2,5-trimethyl-4-piperidyl]amino]azepan-2-one (3R)-3-[[(2R,4S,5R)-1,2,5-trimet…

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) 1.32 5.19 -104.49 4 4 2 50 255.406 2 ↓
Mid Mid (pH 6-8) 1.32 5.11 -39.74 3 4 1 46 254.398 2 ↓

Analogs

23283480
23283480
23283482
23283482

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(2S,4S,5R)-1,2,5-trimethyl-4-piperidyl]amino]azepan-2-one (3R)-3-[[(2S,4S,5R)-1,2,5-trimet…

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) 1.32 5.06 -104.02 4 4 2 50 255.406 2 ↓
Mid Mid (pH 6-8) 1.32 5.5 -41.85 3 4 1 46 254.398 2 ↓

Analogs

23283480
23283480
23283482
23283482

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(2R,4R,5R)-1,2,5-trimethyl-4-piperidyl]amino]azepan-2-one (3R)-3-[[(2R,4R,5R)-1,2,5-trimet…

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) 1.32 5.02 -102.74 4 4 2 50 255.406 2 ↓
Mid Mid (pH 6-8) 1.32 4.81 -39.95 3 4 1 46 254.398 2 ↓

Analogs

23283480
23283480
23283482
23283482

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(2S,4R,5R)-1,2,5-trimethyl-4-piperidyl]amino]azepan-2-one (3R)-3-[[(2S,4R,5R)-1,2,5-trimet…

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) 1.32 5.34 -103.4 4 4 2 50 255.406 2 ↓
Mid Mid (pH 6-8) 1.32 5.12 -39.78 3 4 1 46 254.398 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-2-[4-[[(3R)-2-oxoazepan-3-yl]amino]-1-piperidyl]acetamide N,N-dimethyl-2-[4-[[(3R)-2-oxoaz…

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) -0.57 4.52 -112.51 4 6 2 70 298.431 4 ↓
Hi High (pH 8-9.5) -0.57 2.16 -11.9 2 6 0 65 296.415 4 ↓
Mid Mid (pH 6-8) -0.57 4.36 -45.33 3 6 1 66 297.423 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-2-[4-[[(3S)-2-oxoazepan-3-yl]amino]-1-piperidyl]acetamide N,N-dimethyl-2-[4-[[(3S)-2-oxoaz…

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) -0.57 4.25 -114.21 4 6 2 70 298.431 4 ↓
Hi High (pH 8-9.5) -0.57 2.08 -12.87 2 6 0 65 296.415 4 ↓
Mid Mid (pH 6-8) -0.57 4.28 -44.42 3 6 1 66 297.423 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(1-prop-2-ynyl-4-piperidyl)amino]azepan-2-one (3R)-3-[(1-prop-2-ynyl-4-piperid…

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) 0.68 3.18 -41.8 3 4 1 49 250.366 3 ↓
Hi High (pH 8-9.5) 0.68 3.01 -7.15 2 4 0 44 249.358 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(1-prop-2-ynyl-4-piperidyl)amino]azepan-2-one (3S)-3-[(1-prop-2-ynyl-4-piperid…

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) 0.68 2.89 -41.38 3 4 1 49 250.366 3 ↓
Hi High (pH 8-9.5) 0.68 2.92 -8.42 2 4 0 44 249.358 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[1-(3-methylbut-2-enyl)-4-piperidyl]amino]azepan-2-one (3R)-3-[[1-(3-methylbut-2-enyl)-…

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) 2.19 6.91 -109.89 4 4 2 50 281.444 4 ↓
Hi High (pH 8-9.5) 2.19 6.75 -40.8 3 4 1 46 280.436 4 ↓
Mid Mid (pH 6-8) 2.19 4.64 -40.2 3 4 1 49 280.436 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[1-(3-methylbut-2-enyl)-4-piperidyl]amino]azepan-2-one (3S)-3-[[1-(3-methylbut-2-enyl)-…

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) 2.19 6.64 -111.4 4 4 2 50 281.444 4 ↓
Hi High (pH 8-9.5) 2.19 6.66 -40.4 3 4 1 46 280.436 4 ↓
Mid Mid (pH 6-8) 2.19 4.37 -39.68 3 4 1 49 280.436 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3R)-2-oxoazepan-3-yl]amino]piperidine-1-carboxamide 4-[[(3R)-2-oxoazepan-3-yl]amino]…

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) -0.21 0.67 -53.32 5 6 1 92 255.342 2 ↓
Hi High (pH 8-9.5) -0.21 0.2 -15.85 4 6 0 87 254.334 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S)-2-oxoazepan-3-yl]amino]piperidine-1-carboxamide 4-[[(3S)-2-oxoazepan-3-yl]amino]…

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) -0.21 0.42 -51.12 5 6 1 92 255.342 2 ↓
Hi High (pH 8-9.5) -0.21 0.13 -13.43 4 6 0 87 254.334 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[1-(2,2,2-trifluoroethyl)-4-piperidyl]amino]azepan-2-one (3R)-3-[[1-(2,2,2-trifluoroethyl…

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) 1.44 3.18 -44.55 3 4 1 49 294.341 4 ↓
Hi High (pH 8-9.5) 1.44 2.75 -9.64 2 4 0 44 293.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[1-(2,2,2-trifluoroethyl)-4-piperidyl]amino]azepan-2-one (3S)-3-[[1-(2,2,2-trifluoroethyl…

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) 1.44 2.91 -43.01 3 4 1 49 294.341 4 ↓
Hi High (pH 8-9.5) 1.44 2.71 -7.75 2 4 0 44 293.333 4 ↓

Parameters Provided:

ring.id = 129201
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 = 129201 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=129201&filter.purchasability=annotated

Embed Link to Results