UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40767166
40767166
40767169
40767169
40767172
40767172

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Popular Name: (3-bromo-4-fluoro-phenyl)-ethyl-hydroxy-BLAHone (3-bromo-4-fluoro-phenyl)-ethyl-…

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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) 3.42 7.36 -14.7 1 4 0 55 408.267 2 ↓

Analogs

40767169
40767169
40767172
40767172
40767163
40767163

Draw Identity 99% 90% 80% 70%

Popular Name: (3-bromo-4-fluoro-phenyl)-ethyl-hydroxy-BLAHone (3-bromo-4-fluoro-phenyl)-ethyl-…

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) 3.42 7.53 -18.32 1 4 0 55 408.267 2 ↓

Analogs

40767172
40767172
40767163
40767163
40767166
40767166

Draw Identity 99% 90% 80% 70%

Popular Name: (3-bromo-4-fluoro-phenyl)-ethyl-hydroxy-BLAHone (3-bromo-4-fluoro-phenyl)-ethyl-…

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) 3.42 7.2 -18.3 1 4 0 55 408.267 2 ↓

Analogs

40767163
40767163
40767166
40767166

Draw Identity 99% 90% 80% 70%

Popular Name: (3-bromo-4-fluoro-phenyl)-ethyl-hydroxy-BLAHone (3-bromo-4-fluoro-phenyl)-ethyl-…

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) 3.42 7.72 -15.46 1 4 0 55 408.267 2 ↓

Parameters Provided:

ring.id = 516681
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 = 516681 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=516681&filter.purchasability=annotated

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