UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

32013410
32013410

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Popular Name: 3-(cyclopropylamino)-N-ethyl-N-(4-pyridylmethyl)propanamide 3-(cyclopropylamino)-N-ethyl-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) 0.57 6.36 -43.51 2 4 1 50 248.35 7 ↓
Lo Low (pH 4.5-6) 0.57 6.82 -85.61 3 4 2 51 249.358 7 ↓

Analogs

32013410
32013410
35693369
35693369
35693367
35693367
20127217
20127217

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Popular Name: 3-(cyclopropylamino)-N-methyl-N-[(1S)-1-(4-pyridyl)ethyl]propanamide 3-(cyclopropylamino)-N-methyl-N-…

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) 0.75 6.41 -45.12 2 4 1 50 248.35 6 ↓
Lo Low (pH 4.5-6) 0.75 6.87 -87.96 3 4 2 51 249.358 6 ↓

Analogs

32013410
32013410
35693369
35693369
35693367
35693367
20127217
20127217

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(cyclopropylamino)-N-methyl-N-[(1R)-1-(4-pyridyl)ethyl]propanamide 3-(cyclopropylamino)-N-methyl-N-…

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) 0.75 5.64 -45.35 2 4 1 50 248.35 6 ↓
Lo Low (pH 4.5-6) 0.75 6.1 -87.72 3 4 2 51 249.358 6 ↓

Parameters Provided:

ring.id = 579191
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 = 579191 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=579191&filter.purchasability=annotated

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