UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-(azocan-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one (2R)-2-(azocan-1-yl)-1-(4-ethylp…

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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) 2.21 6.97 -33.54 1 4 1 28 282.452 3 ↓
Hi High (pH 8-9.5) 2.21 6.02 -5.78 0 4 0 27 281.444 3 ↓
Mid Mid (pH 6-8) 2.21 9.18 -92.25 2 4 2 29 283.46 3 ↓

Analogs

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Popular Name: (2S)-2-(azocan-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one (2S)-2-(azocan-1-yl)-1-(4-ethylp…

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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) 2.21 6.78 -33.52 1 4 1 28 282.452 3 ↓
Hi High (pH 8-9.5) 2.21 5.39 -7.05 0 4 0 27 281.444 3 ↓
Mid Mid (pH 6-8) 2.21 9 -91.64 2 4 2 29 283.46 3 ↓

Analogs

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Popular Name: (2R)-4-[2-(azocan-1-yl)acetyl]-1-methyl-piperazine-2-carboxylic (2R)-4-[2-(azocan-1-yl)acetyl]-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) -0.72 8.58 -84.78 2 6 1 69 298.407 3 ↓
Hi High (pH 8-9.5) -0.72 7.34 -44.98 1 6 0 68 297.399 3 ↓
Hi High (pH 8-9.5) -0.72 6.34 -71.38 1 6 0 68 297.399 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[2-(azocan-1-yl)acetyl]-1-methyl-piperazine-2-carboxylic (2S)-4-[2-(azocan-1-yl)acetyl]-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) -0.72 8.56 -84.77 2 6 1 69 298.407 3 ↓
Hi High (pH 8-9.5) -0.72 6.34 -71.3 1 6 0 68 297.399 3 ↓
Hi High (pH 8-9.5) -0.72 7.32 -44.88 1 6 0 68 297.399 3 ↓

Parameters Provided:

ring.id = 30019
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 = 30019 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=30019&filter.purchasability=annotated

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