UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-[[4-ethyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamid N-[(1S)-1-(2,5-dimethoxyphenyl)e…

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) 2.69 8.09 -15.34 1 8 0 91 427.53 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-[[4-ethyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamid N-[(1R)-1-(2,5-dimethoxyphenyl)e…

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) 2.69 8.06 -15.24 1 8 0 91 427.53 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-isopropylphenyl)-2-methyl-propyl 2-[[4-ethyl-5-(4-pyridyl)-1,2,4-…

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) 4.90 12.39 -11.86 1 6 0 73 437.613 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-isopropylphenyl)-2-methyl-propyl 2-[[4-ethyl-5-(4-pyridyl)-1,2,4-…

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) 4.90 12.39 -11.83 1 6 0 73 437.613 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-2-[[4-(2-methoxyethyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methy N-[(3-fluorophenyl)methyl]-2-[[4…

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) 2.08 9.84 -12.17 0 7 0 73 415.494 9 ↓

Analogs

25758686
25758686
25758689
25758689

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methoxyethyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfany N-[(1S)-1-(2,4-dichlorophenyl)et…

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) 3.54 9.39 -14.4 1 7 0 82 466.394 9 ↓

Analogs

25758686
25758686
25758689
25758689

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[[4-(2-methoxyethyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfany N-[(1R)-1-(2,4-dichlorophenyl)et…

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) 3.54 9.38 -14.3 1 7 0 82 466.394 9 ↓

Analogs

6907639
6907639

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-methyl-acetamid 2-[[4-ethyl-5-(4-pyridyl)-1,2,4-…

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) 2.36 9.98 -14.47 0 7 0 73 397.504 8 ↓

Parameters Provided:

ring.id = 44116
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 = 44116 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=44116&filter.purchasability=annotated

Embed Link to Results