UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.56 5.33 -42.83 3 4 1 59 274.388 4 ↓
Hi High (pH 8-9.5) 2.56 4.07 -12.34 2 4 0 54 273.38 4 ↓
Lo Low (pH 4.5-6) 2.56 5.8 -83.42 4 4 2 60 275.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.56 5.2 -39.49 3 4 1 59 274.388 4 ↓
Hi High (pH 8-9.5) 2.56 3.93 -10.04 2 4 0 54 273.38 4 ↓
Lo Low (pH 4.5-6) 2.56 5.67 -81.92 4 4 2 60 275.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.56 5.14 -42.08 3 4 1 59 274.388 4 ↓
Hi High (pH 8-9.5) 2.56 3.85 -12.64 2 4 0 54 273.38 4 ↓
Lo Low (pH 4.5-6) 2.56 5.6 -83.58 4 4 2 60 275.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.56 5.1 -41.24 3 4 1 59 274.388 4 ↓
Hi High (pH 8-9.5) 2.56 3.77 -10.54 2 4 0 54 273.38 4 ↓
Lo Low (pH 4.5-6) 2.56 5.56 -83.26 4 4 2 60 275.396 4 ↓

Parameters Provided:

ring.id = 573278
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 = 573278 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=573278&filter.purchasability=annotated

Embed Link to Results