UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35893404
35893404
35893407
35893407
35893409
35893409

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,5S)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]pip [(4aS,5S)-1,2,4,4a,5,6-hexahydro…

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) 4.05 10.39 -14.08 0 5 0 36 445.485 3 ↓

Analogs

35893407
35893407
35893409
35893409
35893402
35893402

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,5R)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]pip [(4aS,5R)-1,2,4,4a,5,6-hexahydro…

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) 4.05 10.72 -13.52 0 5 0 36 445.485 3 ↓

Analogs

35893409
35893409
35893402
35893402
35893404
35893404

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,5S)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]pip [(4aR,5S)-1,2,4,4a,5,6-hexahydro…

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) 4.05 10.79 -13.43 0 5 0 36 445.485 3 ↓

Analogs

35893402
35893402
35893404
35893404
35893407
35893407

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,5R)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]pip [(4aR,5R)-1,2,4,4a,5,6-hexahydro…

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) 4.05 10.43 -15.31 0 5 0 36 445.485 3 ↓

Analogs

35894330
35894330

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)ph [(4aS,5R)-8-nitro-1,2,4,4a,5,6-h…

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) 3.98 11.36 -15.59 0 8 0 82 490.482 4 ↓

Analogs

35894328
35894328

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)ph [(4aS,5S)-8-nitro-1,2,4,4a,5,6-h…

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) 3.98 11.07 -17.37 0 8 0 82 490.482 4 ↓

Analogs

35894334
35894334

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)pipera [(4aS,5R)-8-nitro-1,2,4,4a,5,6-h…

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) 3.76 10.85 -16.37 0 8 0 82 456.93 3 ↓

Analogs

35894332
35894332

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)pipera [(4aS,5S)-8-nitro-1,2,4,4a,5,6-h…

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) 3.76 10.56 -18.38 0 8 0 82 456.93 3 ↓

Parameters Provided:

ring.id = 41347
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 = 41347 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=41347&filter.purchasability=annotated

Embed Link to Results