UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-5-(4-methyl-1,4-diazepan-1-yl)-1,2,4-triazole-3-thiol 4-ethyl-5-(4-methyl-1,4-diazepan…

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) 0.41 9.42 -55 2 5 1 41 242.372 2 ↓
Hi High (pH 8-9.5) 0.41 7.43 -10.39 1 5 0 40 241.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-methyl-1,4-diazepan-1-yl)-4-propyl-1,2,4-triazole-3-thiol 5-(4-methyl-1,4-diazepan-1-yl)-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) 0.91 10.17 -55.44 2 5 1 41 256.399 3 ↓
Hi High (pH 8-9.5) 1.64 8.15 -48.56 0 5 -1 37 254.383 3 ↓
Mid Mid (pH 6-8) 1.64 10.14 -73.89 1 5 0 38 255.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-(4-methyl-1,4-diazepan-1-yl)-1,2,4-triazole-3-thiol 4-methyl-5-(4-methyl-1,4-diazepa…

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) 0.03 8.59 -54.54 2 5 1 41 228.345 1 ↓
Hi High (pH 8-9.5) 0.03 6.59 -10.51 1 5 0 40 227.337 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isopropyl-5-(4-methyl-1,4-diazepan-1-yl)-1,2,4-triazole-3-thiol 4-isopropyl-5-(4-methyl-1,4-diaz…

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) 0.77 9.55 -49.98 2 5 1 41 256.399 2 ↓
Hi High (pH 8-9.5) 0.77 7.55 -9.41 1 5 0 40 255.391 2 ↓

Parameters Provided:

ring.id = 114267
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 = 114267 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=114267&filter.purchasability=annotated

Embed Link to Results