UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36785818
36785818
36785817
36785817
36785815
36785815

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Popular Name: (2R)-N-allyl-2-amino-N-cyclopentyl-2-cyclopropyl-propanamide (2R)-N-allyl-2-amino-N-cyclopent…

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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) 2.42 5.85 -43.61 3 3 1 48 237.367 5 ↓

Analogs

36785818
36785818
36785817
36785817
36785815
36785815

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-allyl-2-amino-N-cyclopentyl-2-cyclopropyl-propanamide (2S)-N-allyl-2-amino-N-cyclopent…

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) 2.42 6.1 -42.4 3 3 1 48 237.367 5 ↓

Analogs

35686539
35686539
35686540
35686540
35686541
35686541
35686542
35686542

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-N-cyclopentyl-2-cyclopropyl-N-(2-dimethylaminoethyl)propanamide (2R)-2-amino-N-cyclopentyl-2-cyc…

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) 1.81 6.3 -95.01 4 4 2 52 269.433 6 ↓
Hi High (pH 8-9.5) 1.81 6.57 -48.02 3 4 1 51 268.425 6 ↓

Analogs

35686539
35686539
35686540
35686540
35686541
35686541
35686542
35686542

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N-cyclopentyl-2-cyclopropyl-N-(2-dimethylaminoethyl)propanamide (2S)-2-amino-N-cyclopentyl-2-cyc…

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) 1.81 6.88 -97.02 4 4 2 52 269.433 6 ↓
Hi High (pH 8-9.5) 1.81 6.86 -44.36 3 4 1 51 268.425 6 ↓

Parameters Provided:

ring.id = 577931
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 = 577931 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=577931&filter.purchasability=annotated

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