UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(dimethylamino)-2-phenyl-ethyl]-2,1,3-benzothiadiazole-5-carboxamide N-[(2R)-2-(dimethylamino)-2-phen…

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 6.66 -48.01 2 5 1 59 327.433 5 ↓
Hi High (pH 8-9.5) 2.81 4.77 -10.89 1 5 0 58 326.425 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(dimethylamino)-2-phenyl-ethyl]-2,1,3-benzothiadiazole-5-carboxamide N-[(2S)-2-(dimethylamino)-2-phen…

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 6.67 -48.95 2 5 1 59 327.433 5 ↓
Hi High (pH 8-9.5) 2.81 4.14 -9.98 1 5 0 58 326.425 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(dimethylamino)-2-(p-tolyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide N-[(2S)-2-(dimethylamino)-2-(p-t…

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) 3.26 7.33 -48.12 2 5 1 59 341.46 5 ↓
Hi High (pH 8-9.5) 3.26 5.1 -9.45 1 5 0 58 340.452 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(dimethylamino)-2-(p-tolyl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide N-[(2R)-2-(dimethylamino)-2-(p-t…

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) 3.26 7.34 -49.06 2 5 1 59 341.46 5 ↓
Hi High (pH 8-9.5) 3.26 5.32 -10.6 1 5 0 58 340.452 5 ↓

Parameters Provided:

ring.id = 563726
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 = 563726 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=563726&filter.purchasability=annotated

Embed Link to Results