UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-(2-morpholino-3-pyridyl)methanone (5,7-difluoro-3,4-dihydro-2H-qui…

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) 2.82 8.5 -12.15 0 5 0 46 359.376 2 ↓
Lo Low (pH 4.5-6) 2.82 8.96 -46.91 1 5 1 47 360.384 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-morpholino-3-pyridyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone (2-morpholino-3-pyridyl)-[6-(tri…

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) 3.53 8.19 -12.82 0 6 0 55 407.392 4 ↓
Lo Low (pH 4.5-6) 3.53 8.66 -46.12 1 6 1 56 408.4 4 ↓

Analogs

41968270
41968270
39230112
39230112
39230113
39230113

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-morpholino-3-pyridyl)methanone [(4R)-4-methyl-3,4-dihydro-2H-qu…

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) 2.66 8.85 -12.28 0 5 0 46 337.423 2 ↓
Lo Low (pH 4.5-6) 2.66 9.32 -44 1 5 1 47 338.431 2 ↓

Analogs

41968269
41968269
39230112
39230112
39230113
39230113

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-morpholino-3-pyridyl)methanone [(4S)-4-methyl-3,4-dihydro-2H-qu…

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) 2.66 8.99 -12.19 0 5 0 46 337.423 2 ↓
Lo Low (pH 4.5-6) 2.66 9.5 -43.94 1 5 1 47 338.431 2 ↓

Parameters Provided:

ring.id = 586036
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 = 586036 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=586036&filter.purchasability=annotated

Embed Link to Results