UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[indan-2-yl(methyl)amino]methyl]-1,3,4-thiadiazole-2-thione 3-[[indan-2-yl(methyl)amino]meth…

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) 2.19 6.92 -10.49 0 3 0 21 277.418 3 ↓
Lo Low (pH 4.5-6) 2.19 9.25 -41.69 1 3 1 22 278.426 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[indan-2-yl(methyl)amino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione 3-[[indan-2-yl(methyl)amino]meth…

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 8.11 -8.26 0 3 0 21 323.512 4 ↓
Lo Low (pH 4.5-6) 2.91 10.51 -40.46 1 3 1 22 324.52 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[indan-2-yl(methyl)amino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione 3-[[indan-2-yl(methyl)amino]meth…

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) 1.90 7.65 -9.32 0 3 0 21 291.445 3 ↓
Lo Low (pH 4.5-6) 1.90 9.98 -39.41 1 3 1 22 292.453 3 ↓

Parameters Provided:

ring.id = 542288
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 = 542288 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=542288&filter.purchasability=annotated

Embed Link to Results