UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-methyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanone (2S,4R)-4-methyl-2-[(1-oxo-1,4-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) 0.16 3.61 -13.08 0 3 0 37 243.372 2 ↓
Mid Mid (pH 6-8) 0.16 5.49 -52.98 1 3 1 39 244.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-methyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanone (2S,4S)-4-methyl-2-[(1-oxo-1,4-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) 0.16 3.35 -19.15 0 3 0 37 243.372 2 ↓
Mid Mid (pH 6-8) 0.16 5.27 -59.06 1 3 1 39 244.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-methyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanone (2R,4R)-4-methyl-2-[(1-oxo-1,4-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) 0.16 3.42 -12.98 0 3 0 37 243.372 2 ↓
Mid Mid (pH 6-8) 0.16 5.27 -52.39 1 3 1 39 244.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-methyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanone (2R,4S)-4-methyl-2-[(1-oxo-1,4-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) 0.16 3.63 -13.14 0 3 0 37 243.372 2 ↓
Mid Mid (pH 6-8) 0.16 5.5 -52.92 1 3 1 39 244.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-ethyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanone (2S,4R)-4-ethyl-2-[(1-oxo-1,4-th…

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) 0.85 4.25 -13.03 0 3 0 37 257.399 3 ↓
Mid Mid (pH 6-8) 0.85 6.13 -53.31 1 3 1 39 258.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-ethyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanone (2S,4S)-4-ethyl-2-[(1-oxo-1,4-th…

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) 0.85 3.93 -18.49 0 3 0 37 257.399 3 ↓
Mid Mid (pH 6-8) 0.85 5.92 -59.36 1 3 1 39 258.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanone (2R,4R)-4-ethyl-2-[(1-oxo-1,4-th…

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) 0.85 4 -19.07 0 3 0 37 257.399 3 ↓
Mid Mid (pH 6-8) 0.85 5.92 -59.29 1 3 1 39 258.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-ethyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanone (2R,4S)-4-ethyl-2-[(1-oxo-1,4-th…

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) 0.85 4.26 -13.06 0 3 0 37 257.399 3 ↓
Mid Mid (pH 6-8) 0.85 6.13 -53.28 1 3 1 39 258.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propyl-cyclohexanone (2S,4R)-2-[(1-oxo-1,4-thiazinan-…

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) 1.40 5.4 -17.09 0 3 0 37 271.426 4 ↓
Mid Mid (pH 6-8) 1.40 7.04 -53.26 1 3 1 39 272.434 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propyl-cyclohexanone (2S,4S)-2-[(1-oxo-1,4-thiazinan-…

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) 1.40 4.68 -18.55 0 3 0 37 271.426 4 ↓
Mid Mid (pH 6-8) 1.40 6.67 -59.8 1 3 1 39 272.434 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propyl-cyclohexanone (2R,4R)-2-[(1-oxo-1,4-thiazinan-…

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) 1.40 4.76 -19.16 0 3 0 37 271.426 4 ↓
Mid Mid (pH 6-8) 1.40 6.67 -59.79 1 3 1 39 272.434 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propyl-cyclohexanone (2R,4S)-2-[(1-oxo-1,4-thiazinan-…

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) 1.40 5.4 -17.1 0 3 0 37 271.426 4 ↓
Mid Mid (pH 6-8) 1.40 7.05 -53.26 1 3 1 39 272.434 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[(1-oxo-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) 1.49 5.4 -16.9 0 3 0 37 285.453 3 ↓
Mid Mid (pH 6-8) 1.49 7.05 -53.86 1 3 1 39 286.461 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[(1-oxo-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) 1.49 4.76 -19 0 3 0 37 285.453 3 ↓
Mid Mid (pH 6-8) 1.49 6.68 -60.41 1 3 1 39 286.461 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[(1-oxo-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) 1.49 4.77 -18.99 0 3 0 37 285.453 3 ↓
Mid Mid (pH 6-8) 1.49 6.68 -60.25 1 3 1 39 286.461 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[(1-oxo-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) 1.49 5.02 -12.93 0 3 0 37 285.453 3 ↓
Mid Mid (pH 6-8) 1.49 6.88 -54.13 1 3 1 39 286.461 3 ↓

Parameters Provided:

ring.id = 116756
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 = 116756 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=116756&filter.purchasability=annotated

Embed Link to Results