UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5-chlorothiadiazol-4-yl)methyl]quinolin-2-one 1-[(5-chlorothiadiazol-4-yl)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) 2.90 6.06 -7.75 0 4 0 48 277.736 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[5-(methylamino)thiadiazol-4-yl]methyl]quinolin-2-one 1-[[5-(methylamino)thiadiazol-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) 2.08 4.75 -9.16 1 5 0 60 272.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[5-(propylamino)thiadiazol-4-yl]methyl]quinolin-2-one 1-[[5-(propylamino)thiadiazol-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) 2.96 6.34 -8.44 1 5 0 60 300.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[5-(ethylamino)thiadiazol-4-yl]methyl]quinolin-2-one 1-[[5-(ethylamino)thiadiazol-4-y…

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) 2.46 5.58 -8.74 1 5 0 60 286.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5-aminothiadiazol-4-yl)methyl]quinolin-2-one 1-[(5-aminothiadiazol-4-yl)methy…

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) 1.71 3.67 -8.86 2 5 0 74 258.306 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5-hydrazinothiadiazol-4-yl)methyl]quinolin-2-one 1-[(5-hydrazinothiadiazol-4-yl)m…

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) 1.47 3.42 -9.75 3 6 0 86 273.321 3 ↓
Lo Low (pH 4.5-6) 1.47 3.24 -48.85 4 6 1 87 274.329 3 ↓

Parameters Provided:

ring.id = 539325
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 = 539325 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=539325&filter.purchasability=annotated

Embed Link to Results