UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-N-(2-methoxyethyl)-N-methyl-1-(1-phenethyl-4-piperidyl)piperidine-3-carboxamide (3R)-N-(2-methoxyethyl)-N-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) 2.67 10.43 -40.7 1 5 1 37 388.576 8 ↓
Mid Mid (pH 6-8) 2.67 10.49 -44.98 1 5 1 37 388.576 8 ↓
Lo Low (pH 4.5-6) 2.67 12.68 -112.81 2 5 2 38 389.584 8 ↓

Analogs

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Popular Name: (3S)-N-(2-methoxyethyl)-N-methyl-1-(1-phenethyl-4-piperidyl)piperidine-3-carboxamide (3S)-N-(2-methoxyethyl)-N-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) 2.67 10.1 -39.91 1 5 1 37 388.576 8 ↓
Mid Mid (pH 6-8) 2.67 9.96 -44.53 1 5 1 37 388.576 8 ↓
Lo Low (pH 4.5-6) 2.67 12.35 -111.24 2 5 2 38 389.584 8 ↓

Analogs

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Popular Name: 2-[2-[4-(1-piperidyl)-1-piperidyl]ethyl]aniline 2-[2-[4-(1-piperidyl)-1-piperidy…

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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) 2.91 7.71 -33.26 3 3 1 34 288.459 4 ↓
Mid Mid (pH 6-8) 2.91 9.97 -105.95 4 3 2 35 289.467 4 ↓
Mid Mid (pH 6-8) 2.91 7.78 -38.45 3 3 1 34 288.459 4 ↓

Analogs

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Popular Name: (3S)-N-(3-amino-3-oxo-propyl)-1-(1-phenethyl-4-piperidyl)piperidine-3-carboxamide (3S)-N-(3-amino-3-oxo-propyl)-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) 1.45 5.5 -48.98 4 6 1 80 387.548 8 ↓
Mid Mid (pH 6-8) 1.45 5.36 -51.4 4 6 1 80 387.548 8 ↓
Lo Low (pH 4.5-6) 1.45 7.75 -120.28 5 6 2 81 388.556 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(3-amino-3-oxo-propyl)-1-(1-phenethyl-4-piperidyl)piperidine-3-carboxamide (3R)-N-(3-amino-3-oxo-propyl)-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) 1.45 5.5 -49.23 4 6 1 80 387.548 8 ↓
Mid Mid (pH 6-8) 1.45 5.56 -51.45 4 6 1 80 387.548 8 ↓
Lo Low (pH 4.5-6) 1.45 7.76 -120.63 5 6 2 81 388.556 8 ↓

Parameters Provided:

ring.id = 29321
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 = 29321 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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