UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(BLAHylmethyl)-1,3,4-thiadiazole-2-thione 3-(BLAHylmethyl)-1,3,4-thiadiazo…

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) 2.81 8.55 -36.26 1 3 1 22 282.458 2 ↓
Mid Mid (pH 6-8) 2.81 6.63 -9.6 0 3 0 21 281.45 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methylsulfanyl-3-(BLAHylmethyl)-1,3,4-thiadiazole-2-thione 5-methylsulfanyl-3-(BLAHylmethyl…

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) 3.53 9.61 -32.74 1 3 1 22 328.552 3 ↓
Mid Mid (pH 6-8) 3.53 7.7 -6.41 0 3 0 21 327.544 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-(BLAHylmethyl)-1,3,4-thiadiazole-2-thione 5-methyl-3-(BLAHylmethyl)-1,3,4-…

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) 2.52 9.15 -34.6 1 3 1 22 296.485 2 ↓
Mid Mid (pH 6-8) 2.52 7.44 -8.61 0 3 0 21 295.477 2 ↓

Parameters Provided:

ring.id = 298233
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 = 298233 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=298233&filter.purchasability=annotated

Embed Link to Results