UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1R)-1-methyl-2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] [(1R)-1-methyl-2-oxo-2-[[(1R)-1-…

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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) 3.44 9.24 -20.62 2 7 0 102 454.548 10 ↓

Analogs

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Popular Name: [(1R)-1-methyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] [(1R)-1-methyl-2-oxo-2-[[(1S)-1-…

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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) 3.44 9.24 -20.99 2 7 0 102 454.548 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-methyl-2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] [(1S)-1-methyl-2-oxo-2-[[(1R)-1-…

Find On: PubMed — Wikipedia — Google

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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) 3.44 9.24 -20.47 2 7 0 102 454.548 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-methyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] [(1S)-1-methyl-2-oxo-2-[[(1S)-1-…

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) 3.44 9.29 -20.3 2 7 0 102 454.548 10 ↓

Analogs

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Popular Name: [2-(benzyl-ethyl-amino)-2-oxo-ethyl] [2-(benzyl-ethyl-amino)-2-oxo-et…

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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) 3.14 10.84 -20.04 1 7 0 93 454.548 11 ↓

Analogs

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Popular Name: [2-[(3-fluorophenyl)methyl-methyl-amino]-2-oxo-ethyl] [2-[(3-fluorophenyl)methyl-methy…

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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) 2.90 10 -23.22 1 7 0 93 458.511 10 ↓

Parameters Provided:

ring.id = 144193
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 = 144193 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=144193&filter.purchasability=annotated

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