UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40089137
40089137
46685510
46685510
46709814
46709814
46709815
46709815
46709844
46709844

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Popular Name: (2R)-2-amino-2-cyclopropyl-N-[2-(3-fluorophenoxy)ethyl]-N-methyl-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) 2.20 4.94 -39.93 3 4 1 57 281.351 6 ↓
Hi High (pH 8-9.5) 2.20 5.5 -7.08 2 4 0 56 280.343 6 ↓

Analogs

40089137
40089137
46685510
46685510
46709814
46709814
46709815
46709815
46709844
46709844

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-N-[2-(3-fluorophenoxy)ethyl]-N-methyl-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) 2.20 5.54 -46.38 3 4 1 57 281.351 6 ↓
Hi High (pH 8-9.5) 2.20 5.31 -7.05 2 4 0 56 280.343 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide (2R)-2-amino-2-cyclopropyl-N-met…

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) 2.48 6.56 -48.37 3 4 1 57 277.388 6 ↓
Hi High (pH 8-9.5) 2.48 6.62 -10.53 2 4 0 56 276.38 6 ↓

Analogs

21669585
21669585
21669583
21669583
31602862
31602862

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide (2S)-2-amino-2-cyclopropyl-N-met…

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) 2.48 6.47 -92.54 3 4 0 57 277.388 6 ↓
Hi High (pH 8-9.5) 2.48 6.23 -10.11 2 4 0 56 276.38 6 ↓

Parameters Provided:

ring.id = 577468
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 = 577468 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=577468&filter.purchasability=annotated

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