UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35893765
35893765
35893767
35893767
35893769
35893769

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-pyrimidin-2-yl-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-ca (4aS,5S)-3-pyrimidin-2-yl-N-[2-(…

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) 3.50 11.65 -14.66 1 6 0 61 419.554 5 ↓

Analogs

35893767
35893767
35893769
35893769
35893763
35893763

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-pyrimidin-2-yl-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-ca (4aS,5R)-3-pyrimidin-2-yl-N-[2-(…

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) 3.50 11.95 -15.82 1 6 0 61 419.554 5 ↓

Analogs

35893769
35893769
35893763
35893763
35893765
35893765

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-3-pyrimidin-2-yl-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-ca (4aR,5S)-3-pyrimidin-2-yl-N-[2-(…

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) 3.50 12.4 -15.25 1 6 0 61 419.554 5 ↓

Analogs

35893763
35893763
35893765
35893765
35893767
35893767

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-pyrimidin-2-yl-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-ca (4aR,5R)-3-pyrimidin-2-yl-N-[2-(…

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) 3.50 11.65 -14.5 1 6 0 61 419.554 5 ↓

Parameters Provided:

ring.id = 41649
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 = 41649 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=41649&filter.purchasability=annotated

Embed Link to Results