UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-methyl-2-(m-tolylmethyl)thiomorpholine (2S,3S)-3-methyl-2-(m-tolylmethy…

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) 3.03 7.78 -41.27 2 1 1 17 222.377 2 ↓
Hi High (pH 8-9.5) 3.03 6.56 -3.02 1 1 0 12 221.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-[(2,5-dimethylphenyl)methyl]-3-methyl-thiomorpholine (2S,3R)-2-[(2,5-dimethylphenyl)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) 3.43 8.04 -43.49 2 1 1 17 236.404 2 ↓
Hi High (pH 8-9.5) 3.43 6.81 -3.02 1 1 0 12 235.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-[(3,4-dimethylphenyl)methyl]-3-methyl-thiomorpholine (2S,3S)-2-[(3,4-dimethylphenyl)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) 3.43 8.33 -41.19 2 1 1 17 236.404 2 ↓
Hi High (pH 8-9.5) 3.43 7.12 -3.22 1 1 0 12 235.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-[(4-isopropylphenyl)methyl]-3-methyl-thiomorpholine (2S,3R)-2-[(4-isopropylphenyl)me…

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) 4.12 8.8 -41.97 2 1 1 17 250.431 3 ↓
Hi High (pH 8-9.5) 4.12 7.56 -2.46 1 1 0 12 249.423 3 ↓

Parameters Provided:

ring.id = 27858
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 = 27858 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27858&filter.purchasability=annotated

Embed Link to Results