UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-phenylpropyl)-1,2,4-triazole-3-thiol 4-(3-phenylpropyl)-1,2,4-triazol…

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) 1.77 9.61 -15.72 1 3 0 34 219.313 4 ↓
Mid Mid (pH 6-8) 2.50 9.71 -46.55 0 3 -1 31 218.305 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.86 9.4 -14.45 1 3 0 34 233.34 4 ↓
Hi High (pH 8-9.5) 2.58 9.52 -48.45 0 3 -1 31 232.332 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-4-(3-phenylpropyl)-1,2,4-triazole-3-thiol 5-ethyl-4-(3-phenylpropyl)-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) 2.43 10.23 -13.93 1 3 0 34 247.367 5 ↓
Hi High (pH 8-9.5) 3.16 10.12 -48.23 0 3 -1 31 246.359 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-isopropyl-4-(3-phenylpropyl)-1,2,4-triazole-3-thiol 5-isopropyl-4-(3-phenylpropyl)-1…

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) 2.91 10.43 -12.93 1 3 0 34 261.394 5 ↓
Hi High (pH 8-9.5) 3.64 10.54 -48.5 0 3 -1 31 260.386 5 ↓

Parameters Provided:

ring.id = 573773
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 = 573773 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=573773&filter.purchasability=annotated

Embed Link to Results