UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35894978
35894978
35894980
35894980
35894982
35894982
35871156
35871156
35871157
35871157

Draw Identity 99% 90% 80% 70%

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

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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) 2.86 7.61 -12.51 0 4 0 33 354.372 2 ↓

Analogs

35894980
35894980
35894982
35894982
35871156
35871156
35871157
35871157
35871158
35871158

Draw Identity 99% 90% 80% 70%

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

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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) 2.86 7.93 -10.61 0 4 0 33 354.372 2 ↓

Analogs

35894982
35894982
35871156
35871156
35871157
35871157
35871158
35871158
35871159
35871159

Draw Identity 99% 90% 80% 70%

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

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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) 2.86 7.95 -10.45 0 4 0 33 354.372 2 ↓

Analogs

35871156
35871156
35871157
35871157
35871158
35871158
35871159
35871159
35894976
35894976

Draw Identity 99% 90% 80% 70%

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

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) 2.86 7.58 -12.53 0 4 0 33 354.372 2 ↓

Parameters Provided:

ring.id = 42391
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 = 42391 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=42391&filter.purchasability=annotated

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