UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-pyrazol-4-yl(thiomorpholino)methanone 1H-pyrazol-4-yl(thiomorpholino)m…

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) -0.40 2.65 -11.01 1 4 0 49 197.263 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethyl-1H-pyrazol-4-yl)-thiomorpholino-methanone (3,5-dimethyl-1H-pyrazol-4-yl)-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) 0.04 3.98 -8.9 1 4 0 49 225.317 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-pyrazol-4-yl)-[(3R)-3-methylthiomorpholin-4-yl]methanone (5-amino-1H-pyrazol-4-yl)-[(3R)-…

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) -0.46 2.27 -7.41 3 5 0 75 226.305 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-pyrazol-4-yl)-[(3S)-3-methylthiomorpholin-4-yl]methanone (5-amino-1H-pyrazol-4-yl)-[(3S)-…

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) -0.46 2.2 -7.26 3 5 0 75 226.305 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethyl-1H-pyrazol-4-yl)-[(3S)-3-methylthiomorpholin-4-yl]methanone (3,5-dimethyl-1H-pyrazol-4-yl)-[…

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) 0.37 4.62 -7.94 1 4 0 49 239.344 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethyl-1H-pyrazol-4-yl)-[(3R)-3-methylthiomorpholin-4-yl]methanone (3,5-dimethyl-1H-pyrazol-4-yl)-[…

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) 0.37 4.63 -7.77 1 4 0 49 239.344 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-methylthiomorpholin-4-yl]-(1H-pyrazol-4-yl)methanone [(3R)-3-methylthiomorpholin-4-yl…

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) -0.07 3.29 -8 1 4 0 49 211.29 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-methylthiomorpholin-4-yl]-(1H-pyrazol-4-yl)methanone [(3S)-3-methylthiomorpholin-4-yl…

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) -0.07 3.23 -7.81 1 4 0 49 211.29 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-2,6-dimethylthiomorpholin-4-yl]-(1H-pyrazol-4-yl)methanone [(2S,6R)-2,6-dimethylthiomorphol…

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) 0.33 4 -10.51 1 4 0 49 225.317 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-(1H-pyrazol-4-yl)methanone [(2S,6S)-2,6-dimethylthiomorphol…

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) 0.33 4.28 -7.92 1 4 0 49 225.317 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-2,6-dimethylthiomorpholin-4-yl]-(1H-pyrazol-4-yl)methanone [(2R,6R)-2,6-dimethylthiomorphol…

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) 0.33 4.34 -10.08 1 4 0 49 225.317 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 0.27 6.76 -13.62 1 6 0 75 297.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 0.27 6.72 -12.86 1 6 0 75 297.38 4 ↓

Parameters Provided:

ring.id = 80504
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 = 80504 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=80504&filter.purchasability=annotated

Embed Link to Results