UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44722483
44722483
44722485
44722485
44722488
44722488
44722490
44722490

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Popular Name: (2S)-2-[(1-methyl-4-piperidyl)amino]-1-morpholino-propan-1-one (2S)-2-[(1-methyl-4-piperidyl)am…

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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) 0.04 3.01 -41.31 2 5 1 46 256.37 3 ↓
Mid Mid (pH 6-8) 0.04 1.64 -39.4 2 5 1 49 256.37 3 ↓

Analogs

44722483
44722483
44722485
44722485
44722488
44722488
44722490
44722490

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1-methyl-4-piperidyl)amino]-1-morpholino-propan-1-one (2R)-2-[(1-methyl-4-piperidyl)am…

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) 0.04 3.06 -41.83 2 5 1 46 256.37 3 ↓
Mid Mid (pH 6-8) 0.04 1.66 -39.49 2 5 1 49 256.37 3 ↓

Analogs

37993050
37993050

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Popular Name: 2-[(1-methyl-4-piperidyl)amino]-1-morpholino-ethanone 2-[(1-methyl-4-piperidyl)amino]-…

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) -0.29 3.73 -110.08 3 5 2 51 243.351 3 ↓
Hi High (pH 8-9.5) -0.29 2.54 -41.75 2 5 1 46 242.343 3 ↓
Mid Mid (pH 6-8) -0.29 1.35 -43.73 2 5 1 49 242.343 3 ↓

Parameters Provided:

ring.id = 553342
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 = 553342 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=553342&filter.purchasability=annotated

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