UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43915229
43915229
43915232
43915232
43968475
43968475
43968476
43968476
19369241
19369241

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Popular Name: (1R)-2-[(2R)-2-methylmorpholin-4-yl]-1-(1-naphthyl)ethanamine (1R)-2-[(2R)-2-methylmorpholin-4…

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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) 0.83 5.21 -47.37 3 3 1 40 271.384 3 ↓
Hi High (pH 8-9.5) 0.83 4.8 -4.4 2 3 0 38 270.376 3 ↓
Lo Low (pH 4.5-6) 0.83 7.14 -140.1 4 3 2 41 272.392 3 ↓

Analogs

43915229
43915229
43915232
43915232
43968475
43968475
43968476
43968476
19369241
19369241

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(2S)-2-methylmorpholin-4-yl]-1-(1-naphthyl)ethanamine (1R)-2-[(2S)-2-methylmorpholin-4…

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) 0.83 5.15 -47.67 3 3 1 40 271.384 3 ↓
Hi High (pH 8-9.5) 0.83 4.76 -4.43 2 3 0 38 270.376 3 ↓
Lo Low (pH 4.5-6) 0.83 7.12 -140.45 4 3 2 41 272.392 3 ↓

Analogs

19369241
19369241

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-(1-naphthyl)ethanamine (1R)-2-[(2S,6S)-2,6-dimethylmorp…

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) 1.19 6.25 -48.44 3 3 1 40 285.411 3 ↓
Hi High (pH 8-9.5) 1.19 5.49 -4.28 2 3 0 38 284.403 3 ↓
Lo Low (pH 4.5-6) 1.19 7.83 -140.24 4 3 2 41 286.419 3 ↓

Parameters Provided:

ring.id = 120181
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 = 120181 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=120181&filter.purchasability=annotated

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