UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36326249
36326249
36326248
36326248
42224122
42224122
42224124
42224124
42224118
42224118

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Popular Name: (2R,5R)-5-ethyl-2-methyl-4-[[(2R)-oxiran-2-yl]methyl]morpholine (2R,5R)-5-ethyl-2-methyl-4-[[(2R…

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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) 1.25 1.34 -4.62 0 3 0 25 185.267 3 ↓
Mid Mid (pH 6-8) 1.25 3.23 -34.22 1 3 1 26 186.275 3 ↓

Analogs

36326249
36326249
36326248
36326248
42224122
42224122
42224124
42224124
42224118
42224118

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-5-ethyl-2-methyl-4-[[(2R)-oxiran-2-yl]methyl]morpholine (2R,5S)-5-ethyl-2-methyl-4-[[(2R…

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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) 1.25 1.08 -4.86 0 3 0 25 185.267 3 ↓
Mid Mid (pH 6-8) 1.25 3.26 -35.02 1 3 1 26 186.275 3 ↓

Analogs

36326249
36326249
36326248
36326248
42224122
42224122
42224124
42224124
42224118
42224118

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R)-5-ethyl-2-methyl-4-[[(2R)-oxiran-2-yl]methyl]morpholine (2S,5R)-5-ethyl-2-methyl-4-[[(2R…

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) 1.25 1.08 -4.8 0 3 0 25 185.267 3 ↓
Mid Mid (pH 6-8) 1.25 3.27 -34.97 1 3 1 26 186.275 3 ↓

Analogs

36326249
36326249
36326248
36326248
42224122
42224122
42224124
42224124
42224118
42224118

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S)-5-ethyl-2-methyl-4-[[(2R)-oxiran-2-yl]methyl]morpholine (2S,5S)-5-ethyl-2-methyl-4-[[(2R…

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) 1.25 1.34 -4.55 0 3 0 25 185.267 3 ↓
Mid Mid (pH 6-8) 1.25 3.22 -34.67 1 3 1 26 186.275 3 ↓

Analogs

35775763
35775763
35775766
35775766
35784432
35784432
35784435
35784435

Draw Identity 99% 90% 80% 70%

Popular Name: 3,3-dimethyl-4-[[(2R)-oxiran-2-yl]methyl]morpholine 3,3-dimethyl-4-[[(2R)-oxiran-2-y…

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 0.04 -4.8 0 3 0 25 171.24 2 ↓
Mid Mid (pH 6-8) 0.83 2.17 -33.37 1 3 1 26 172.248 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,3-dimethyl-4-[[(2S)-oxiran-2-yl]methyl]morpholine 3,3-dimethyl-4-[[(2S)-oxiran-2-y…

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 0.05 -4.85 0 3 0 25 171.24 2 ↓
Mid Mid (pH 6-8) 0.83 2.17 -33.19 1 3 1 26 172.248 2 ↓

Parameters Provided:

ring.id = 619210
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 = 619210 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=619210&filter.purchasability=annotated

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