UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44514918
44514918
43395895
43395895
43395896
43395896
43395916
43395916
43395917
43395917

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-2-[(5R)-2-methyl-2,9-diazaspiro[4.5]decan-9-yl]pyridine-3-carbonitrile 6-methyl-2-[(5R)-2-methyl-2,9-di…

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) 1.54 9.29 -37 1 4 1 44 271.388 1 ↓

Analogs

44514918
44514918
43395895
43395895
43395896
43395896
43395916
43395916
43395917
43395917

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-2-[(5S)-2-methyl-2,9-diazaspiro[4.5]decan-9-yl]pyridine-3-carbonitrile 6-methyl-2-[(5S)-2-methyl-2,9-di…

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) 1.54 9.57 -35.6 1 4 1 44 271.388 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5R)-3-methyl-3,7-diazaspiro[4.5]decan-7-yl]pyridine-4-carbonitrile 2-[(5R)-3-methyl-3,7-diazaspiro[…

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) 1.48 8.84 -36.82 1 4 1 44 257.361 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5S)-3-methyl-3,7-diazaspiro[4.5]decan-7-yl]pyridine-4-carbonitrile 2-[(5S)-3-methyl-3,7-diazaspiro[…

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) 1.48 8.68 -39.09 1 4 1 44 257.361 1 ↓

Parameters Provided:

ring.id = 584498
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 = 584498 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=584498&filter.purchasability=annotated

Embed Link to Results