UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40772536
40772536
40772538
40772538
40772541
40772541
40772544
40772544

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[2-(1-piperidyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-[2-(1-piperidyl)e…

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) 2.93 6.5 -90.81 4 4 2 50 281.444 4 ↓
Hi High (pH 8-9.5) 2.93 5.23 -40.59 3 4 1 46 280.436 4 ↓

Analogs

40772536
40772536
40772538
40772538
40772541
40772541
40772544
40772544

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[2-(1-piperidyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-[2-(1-piperidyl)e…

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) 2.93 6.37 -89.46 4 4 2 50 281.444 4 ↓
Hi High (pH 8-9.5) 2.93 5.1 -39.99 3 4 1 46 280.436 4 ↓

Analogs

40772536
40772536
40772538
40772538
40772541
40772541
40772544
40772544

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-[2-(1-piperidyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aR,7aS)-N-[2-(1-piperidyl)e…

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) 2.93 6.3 -91.09 4 4 2 50 281.444 4 ↓
Hi High (pH 8-9.5) 2.93 5.01 -41.53 3 4 1 46 280.436 4 ↓

Analogs

40772536
40772536
40772538
40772538
40772541
40772541
40772544
40772544

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-[2-(1-piperidyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aR,7aS)-N-[2-(1-piperidyl)e…

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) 2.93 6.26 -90.66 4 4 2 50 281.444 4 ↓
Hi High (pH 8-9.5) 2.93 4.93 -40.39 3 4 1 46 280.436 4 ↓

Parameters Provided:

ring.id = 591391
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 = 591391 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=591391&filter.purchasability=annotated

Embed Link to Results