UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-[4-(5-amino-2-pyridyl)piperazin-1-yl]azepan-2-one (3R)-3-[4-(5-amino-2-pyridyl)pip…

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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) 0.69 4.17 -35.28 4 6 1 76 290.391 2 ↓
Mid Mid (pH 6-8) 0.69 4.71 -94.1 5 6 2 77 291.399 2 ↓
Mid Mid (pH 6-8) 0.69 4.4 -38.98 4 6 1 76 290.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[4-(5-amino-2-pyridyl)piperazin-1-yl]azepan-2-one (3S)-3-[4-(5-amino-2-pyridyl)pip…

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) 0.69 1.94 -30.61 4 6 1 76 290.391 2 ↓
Mid Mid (pH 6-8) 0.69 4.18 -88.62 5 6 2 77 291.399 2 ↓
Mid Mid (pH 6-8) 0.69 3.87 -37.23 4 6 1 76 290.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[4-(3-amino-2-pyridyl)piperazin-1-yl]azepan-2-one (3R)-3-[4-(3-amino-2-pyridyl)pip…

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) 0.47 4.53 -35.11 4 6 1 76 290.391 2 ↓
Mid Mid (pH 6-8) 0.47 5.07 -92.3 5 6 2 77 291.399 2 ↓
Mid Mid (pH 6-8) 0.47 4.59 -39.27 4 6 1 76 290.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[4-(3-amino-2-pyridyl)piperazin-1-yl]azepan-2-one (3S)-3-[4-(3-amino-2-pyridyl)pip…

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) 0.47 2.28 -32.33 4 6 1 76 290.391 2 ↓
Mid Mid (pH 6-8) 0.47 4.52 -88.31 5 6 2 77 291.399 2 ↓
Mid Mid (pH 6-8) 0.47 4.05 -33.95 4 6 1 76 290.391 2 ↓

Parameters Provided:

ring.id = 15945
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 = 15945 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=15945&filter.purchasability=annotated

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