UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37781030
37781030
37781031
37781031
586718
586718

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Popular Name: N-[(1S)-1-(3-pyridyl)ethyl]-4-pyrrolidin-1-yl-aniline N-[(1S)-1-(3-pyridyl)ethyl]-4-py…

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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) 3.02 7.74 -5.67 1 3 0 28 267.376 4 ↓

Analogs

37781030
37781030
37781031
37781031

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-pyridyl)ethyl]-4-pyrrolidin-1-yl-aniline N-[(1R)-1-(3-pyridyl)ethyl]-4-py…

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) 3.02 7.73 -5.62 1 3 0 28 267.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-pyrrolidin-1-ylanilino)methyl]pyridine-2-carbonitrile 3-[(4-pyrrolidin-1-ylanilino)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) 2.62 7.21 -10.48 1 4 0 52 278.359 4 ↓

Parameters Provided:

ring.id = 148334
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 = 148334 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=148334&filter.purchasability=annotated

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