UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-1-[(6-methoxy-2-pyridyl)methyl]-3-methyl-piperazin-2-one (3R)-1-[(6-methoxy-2-pyridyl)met…

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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) 0.27 0.54 -13.04 1 5 0 54 235.287 3 ↓
Mid Mid (pH 6-8) 0.27 1.8 -52.49 2 5 1 59 236.295 3 ↓

Analogs

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Popular Name: (3S)-1-[(6-methoxy-2-pyridyl)methyl]-3-methyl-piperazin-2-one (3S)-1-[(6-methoxy-2-pyridyl)met…

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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) 0.27 0.49 -12.37 1 5 0 54 235.287 3 ↓
Mid Mid (pH 6-8) 0.27 1.8 -52.19 2 5 1 59 236.295 3 ↓

Analogs

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Popular Name: 1-[(6-methoxy-2-pyridyl)methyl]-3,3-dimethyl-piperazin-2-one 1-[(6-methoxy-2-pyridyl)methyl]-…

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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) 0.75 1.04 -13.1 1 5 0 54 249.314 3 ↓
Mid Mid (pH 6-8) 0.75 2.24 -51.26 2 5 1 59 250.322 3 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-[(6-methoxy-2-pyridyl)methyl]piperazin-2-one (3R)-3-ethyl-1-[(6-methoxy-2-pyr…

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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) 0.80 2.64 -51.75 2 5 1 59 250.322 4 ↓
Mid Mid (pH 6-8) 0.80 1.38 -13.04 1 5 0 54 249.314 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[(6-methoxy-2-pyridyl)methyl]piperazin-2-one (3S)-3-ethyl-1-[(6-methoxy-2-pyr…

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) 0.80 2.64 -51.39 2 5 1 59 250.322 4 ↓
Mid Mid (pH 6-8) 0.80 1.43 -12.29 1 5 0 54 249.314 4 ↓

Parameters Provided:

ring.id = 521184
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 = 521184 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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