UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[cyclobutylmethyl(methyl)amino]-4-ethyl-1,2,4-triazole-3-thiol 5-[cyclobutylmethyl(methyl)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) 1.29 9.59 -10.85 1 4 0 37 226.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[cyclobutylmethyl(methyl)amino]-4-propyl-1,2,4-triazole-3-thiol 5-[cyclobutylmethyl(methyl)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) 1.79 10.34 -10.59 1 4 0 37 240.376 5 ↓
Hi High (pH 8-9.5) 2.52 10.38 -46.36 0 4 -1 34 239.368 5 ↓
Mid Mid (pH 6-8) 1.79 10.26 -48.22 2 4 1 38 241.384 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[cyclobutylmethyl(methyl)amino]-4-methyl-1,2,4-triazole-3-thiol 5-[cyclobutylmethyl(methyl)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) 0.91 8.82 -11.33 1 4 0 37 212.322 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[cyclobutylmethyl(methyl)amino]-4-isopropyl-1,2,4-triazole-3-thiol 5-[cyclobutylmethyl(methyl)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) 1.65 9.76 -9.66 1 4 0 37 240.376 4 ↓

Parameters Provided:

ring.id = 219406
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 = 219406 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=219406&filter.purchasability=annotated

Embed Link to Results