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Analogs

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Popular Name: N,2-dicyclopropyl-N-(2-hydroxyethyl)acetamide N,2-dicyclopropyl-N-(2-hydroxyet…

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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) 0.54 3.32 -7.04 1 3 0 41 183.251 5 ↓

Analogs

42591223
42591223
42591225
42591225
42591228
42591228
42591231
42591231
36136881
36136881

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Popular Name: (2R)-2-amino-N,2-dicyclopropyl-N-(2-methoxyethyl)propanamide (2R)-2-amino-N,2-dicyclopropyl-N…

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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) 0.73 2.8 -37.02 3 4 1 57 227.328 6 ↓

Analogs

42591223
42591223
42591225
42591225
42591228
42591228
42591231
42591231
36136881
36136881

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N,2-dicyclopropyl-N-(2-methoxyethyl)propanamide (2S)-2-amino-N,2-dicyclopropyl-N…

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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) 0.73 3.46 -41.75 3 4 1 57 227.328 6 ↓

Analogs

59484701
59484701
59484705
59484705
11959623
11959623
11959630
11959630

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Popular Name: ethyl ethyl

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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) 0.98 4.65 -39.96 3 5 1 74 255.338 7 ↓
Hi High (pH 8-9.5) 0.98 4.38 -9.31 2 5 0 73 254.33 7 ↓

Analogs

59484701
59484701
59484705
59484705
11959623
11959623
11959630
11959630

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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) 0.98 5.32 -41.91 3 5 1 74 255.338 7 ↓
Hi High (pH 8-9.5) 0.98 5.86 -9.32 2 5 0 73 254.33 7 ↓

Parameters Provided:

ring.id = 63196
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 = 63196 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=63196&filter.purchasability=annotated

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