UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11818051
11818051
34464120
34464120
34464121
34464121

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Popular Name: [(3R)-3-[(4-fluorophenyl)amino]-1-piperidyl]-(3-pyridyl)methanone [(3R)-3-[(4-fluorophenyl)amino]-…

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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) 2.37 6.55 -11.18 1 4 0 45 299.349 3 ↓

Analogs

34464120
34464120
34464121
34464121
11818050
11818050

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(4-fluorophenyl)amino]-1-piperidyl]-(3-pyridyl)methanone [(3S)-3-[(4-fluorophenyl)amino]-…

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) 2.37 6.52 -13.45 1 4 0 45 299.349 3 ↓

Analogs

11821537
11821537

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Popular Name: (2,6-dimethoxy-3-pyridyl)-[(3R)-3-[(4-isopropylphenyl)amino]-1-piperidyl]methanone (2,6-dimethoxy-3-pyridyl)-[(3R)-…

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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) 4.46 5.96 -13.64 1 6 0 64 383.492 6 ↓

Analogs

11821536
11821536

Draw Identity 99% 90% 80% 70%

Popular Name: (2,6-dimethoxy-3-pyridyl)-[(3S)-3-[(4-isopropylphenyl)amino]-1-piperidyl]methanone (2,6-dimethoxy-3-pyridyl)-[(3S)-…

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) 4.46 5.96 -11.28 1 6 0 64 383.492 6 ↓

Parameters Provided:

ring.id = 50973
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 = 50973 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=50973&filter.purchasability=annotated

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