UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37042782
37042782
37042781
37042781
37042780
37042780

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-N-(2-hydroxyethyl)-N-(1-methyl-4-piperidyl)propanamide (2R)-2-amino-2-cyclopropyl-N-(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) 0.17 3.09 -94.57 5 5 2 73 271.405 5 ↓
Hi High (pH 8-9.5) 0.17 3.2 -37.44 4 5 1 71 270.397 5 ↓

Analogs

37042782
37042782
37042781
37042781
37042780
37042780

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-N-(2-hydroxyethyl)-N-(1-methyl-4-piperidyl)propanamide (2S)-2-amino-2-cyclopropyl-N-(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) 0.17 3.48 -92.87 5 5 2 73 271.405 5 ↓
Hi High (pH 8-9.5) 0.17 3.29 -44.57 4 5 1 71 270.397 5 ↓

Analogs

19218122
19218122

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-N-(2-dimethylaminoethyl)-N-(1-methyl-4-piperidyl)propanamide (2R)-2-amino-2-cyclopropyl-N-(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) 0.83 7.06 -199.03 5 5 3 57 299.483 6 ↓
Hi High (pH 8-9.5) 0.83 7.47 -89.37 4 5 2 55 298.475 6 ↓

Analogs

19218122
19218122

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-N-(2-dimethylaminoethyl)-N-(1-methyl-4-piperidyl)propanamide (2S)-2-amino-2-cyclopropyl-N-(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) 0.83 7.49 -202.04 5 5 3 57 299.483 6 ↓
Hi High (pH 8-9.5) 0.83 7.5 -93.9 4 5 2 55 298.475 6 ↓

Parameters Provided:

ring.id = 579859
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 = 579859 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=579859&filter.purchasability=annotated

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