UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33019157
33019157
34801149
34801149
34801150
34801150
33019155
33019155

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-1-[(6R)-2,2,6-trimethylmorpholin-4-yl]propan-1-one (2R)-2-amino-2-cyclopropyl-1-[(6…

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) 1.40 3.24 -45.25 3 4 1 57 241.355 2 ↓
Hi High (pH 8-9.5) 1.40 3.46 -6.82 2 4 0 56 240.347 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-1-[(6S)-2,2,6-trimethylmorpholin-4-yl]propan-1-one (2R)-2-amino-2-cyclopropyl-1-[(6…

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) 1.40 3.26 -45.4 3 4 1 57 241.355 2 ↓
Hi High (pH 8-9.5) 1.40 3.34 -7.2 2 4 0 56 240.347 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-1-[(6R)-2,2,6-trimethylmorpholin-4-yl]propan-1-one (2S)-2-amino-2-cyclopropyl-1-[(6…

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) 1.40 3.25 -40.14 3 4 1 57 241.355 2 ↓
Hi High (pH 8-9.5) 1.40 3.02 -5.91 2 4 0 56 240.347 2 ↓

Analogs

33019157
33019157
34801149
34801149
34801150
34801150
33019155
33019155

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-1-[(6S)-2,2,6-trimethylmorpholin-4-yl]propan-1-one (2S)-2-amino-2-cyclopropyl-1-[(6…

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) 1.40 3.26 -46.15 3 4 1 57 241.355 2 ↓
Hi High (pH 8-9.5) 1.40 3 -6.32 2 4 0 56 240.347 2 ↓

Analogs

35776570
35776570
35776573
35776573

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-1-(3,3-dimethylmorpholin-4-yl)propan-1-one (2R)-2-amino-2-cyclopropyl-1-(3,…

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) 1.03 2.32 -45.74 3 4 1 57 227.328 2 ↓

Analogs

35776570
35776570
35776573
35776573

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-1-(3,3-dimethylmorpholin-4-yl)propan-1-one (2S)-2-amino-2-cyclopropyl-1-(3,…

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) 1.03 2.66 -46.2 3 4 1 57 227.328 2 ↓

Parameters Provided:

ring.id = 116690
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 = 116690 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=116690&filter.purchasability=annotated

Embed Link to Results