UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36721022
36721022
36721023
36721023
36721025
36721025
36747421
36747421
36747422
36747422

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-ethylpiperidin-4-yl)-N-methyl-octahydro-1H-indole-2-carboxamide N-(1-ethylpiperidin-4-yl)-N-meth…

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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) 3.03 8.06 -84.12 3 4 2 41 295.471 3 ↓
Hi High (pH 8-9.5) 3.03 6.93 -39.78 2 4 1 37 294.463 3 ↓

Analogs

36721022
36721022
36721023
36721023
36721025
36721025
36747421
36747421
36747422
36747422

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-ethylpiperidin-4-yl)-N-methyl-octahydro-1H-indole-2-carboxamide N-(1-ethylpiperidin-4-yl)-N-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) 3.03 7.95 -82.55 3 4 2 41 295.471 3 ↓
Hi High (pH 8-9.5) 3.03 6.83 -39.08 2 4 1 37 294.463 3 ↓

Analogs

36721022
36721022
36721023
36721023
36721025
36721025
36747421
36747421
36747422
36747422

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-ethylpiperidin-4-yl)-N-methyl-octahydro-1H-indole-2-carboxamide N-(1-ethylpiperidin-4-yl)-N-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) 3.03 7.9 -84.24 3 4 2 41 295.471 3 ↓
Hi High (pH 8-9.5) 3.03 6.72 -40.76 2 4 1 37 294.463 3 ↓

Analogs

36721022
36721022
36721023
36721023
36721025
36721025
36747421
36747421
36747422
36747422

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-ethylpiperidin-4-yl)-N-methyl-octahydro-1H-indole-2-carboxamide N-(1-ethylpiperidin-4-yl)-N-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) 3.03 7.85 -83.88 3 4 2 41 295.471 3 ↓
Hi High (pH 8-9.5) 3.03 6.66 -39.59 2 4 1 37 294.463 3 ↓

Parameters Provided:

ring.id = 65463
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 = 65463 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=65463&filter.purchasability=annotated

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