UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(1-acetyl-4-piperidyl)-2-[cyclopropyl-[(1R,2R)-1,2-dimethylbutyl]amino]acetamide N-(1-acetyl-4-piperidyl)-2-[cycl…

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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) 2.05 7.72 -40.75 2 5 1 54 324.489 7 ↓

Analogs

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Popular Name: N-(1-acetyl-4-piperidyl)-2-[cyclopropyl-[(1R,2S)-1,2-dimethylbutyl]amino]acetamide N-(1-acetyl-4-piperidyl)-2-[cycl…

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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) 2.05 7.54 -41.58 2 5 1 54 324.489 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-acetyl-4-piperidyl)-2-[cyclopropyl-[(1S,2R)-1,2-dimethylbutyl]amino]acetamide N-(1-acetyl-4-piperidyl)-2-[cycl…

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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) 2.05 7.58 -41.42 2 5 1 54 324.489 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-acetyl-4-piperidyl)-2-[cyclopropyl-[(1S,2S)-1,2-dimethylbutyl]amino]acetamide N-(1-acetyl-4-piperidyl)-2-[cycl…

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) 2.05 7.7 -40.51 2 5 1 54 324.489 7 ↓

Analogs

35649777
35649777

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Popular Name: 2-(cyclopropylamino)-N-(2-hydroxyethyl)-N-(1-methyl-4-piperidyl)acetamide 2-(cyclopropylamino)-N-(2-hydrox…

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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) -0.40 3.81 -79.22 4 5 2 62 257.378 6 ↓
Hi High (pH 8-9.5) -0.40 2.53 -35.98 3 5 1 57 256.37 6 ↓

Analogs

36300796
36300796
37249986
37249986
37249917
37249917

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Popular Name: 2-(cyclopropylamino)-N-(2-dimethylaminoethyl)-N-(1-methyl-4-piperidyl)acetamide 2-(cyclopropylamino)-N-(2-dimeth…

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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) 0.26 8.09 -170.22 4 5 3 46 285.456 7 ↓
Hi High (pH 8-9.5) 0.26 6.8 -93.35 3 5 2 41 284.448 7 ↓

Parameters Provided:

ring.id = 431457
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 = 431457 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=431457&filter.purchasability=annotated

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