UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[2-[(2R)-1-[(E)-2-methylbut-2-enyl]-2-piperidyl]ethyl]morpholine 4-[2-[(2R)-1-[(E)-2-methylbut-2-…

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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) 2.83 6.75 -32.7 1 3 1 17 267.437 5 ↓
Mid Mid (pH 6-8) 2.83 4.64 -2.42 0 3 0 16 266.429 5 ↓
Mid Mid (pH 6-8) 2.83 9.03 -101.97 2 3 2 18 268.445 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(2S)-1-[(E)-2-methylbut-2-enyl]-2-piperidyl]ethyl]morpholine 4-[2-[(2S)-1-[(E)-2-methylbut-2-…

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) 2.83 6.83 -32.6 1 3 1 17 267.437 5 ↓
Mid Mid (pH 6-8) 2.83 4.73 -2.21 0 3 0 16 266.429 5 ↓
Mid Mid (pH 6-8) 2.83 9.11 -101.92 2 3 2 18 268.445 5 ↓

Analogs

35776431
35776431
35776434
35776434
36326760
36326760
36326761
36326761

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Popular Name: 3,3-dimethyl-4-[2-[(2S)-2-piperidyl]ethyl]morpholine 3,3-dimethyl-4-[2-[(2S)-2-piperi…

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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) 1.95 3.42 -38.05 2 3 1 29 227.372 3 ↓
Mid Mid (pH 6-8) 1.95 5.52 -105.18 3 3 2 30 228.38 3 ↓

Analogs

35776431
35776431
35776434
35776434
36326760
36326760
36326761
36326761

Draw Identity 99% 90% 80% 70%

Popular Name: 3,3-dimethyl-4-[2-[(2R)-2-piperidyl]ethyl]morpholine 3,3-dimethyl-4-[2-[(2R)-2-piperi…

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) 1.95 3.42 -38.07 2 3 1 29 227.372 3 ↓
Mid Mid (pH 6-8) 1.95 5.52 -105.13 3 3 2 30 228.38 3 ↓

Parameters Provided:

ring.id = 400064
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 = 400064 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=400064&filter.purchasability=annotated

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