UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-(1-benzyl-4-piperidyl)-3-phenyl-isothiazole-5-carboxamide 4-amino-N-(1-benzyl-4-piperidyl)…

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) 3.40 9.03 -43.08 4 5 1 72 393.536 5 ↓
Hi High (pH 8-9.5) 3.40 6.8 -7.2 3 5 0 71 392.528 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-(1-benzyl-4-piperidyl)-3-(4-fluorophenyl)isothiazole-5-carboxamide 4-amino-N-(1-benzyl-4-piperidyl)…

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) 3.56 9.1 -43.33 4 5 1 72 411.526 5 ↓
Hi High (pH 8-9.5) 3.56 6.86 -6.75 3 5 0 71 410.518 5 ↓

Parameters Provided:

ring.id = 516311
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 = 516311 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=516311&filter.purchasability=annotated

Embed Link to Results