UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2S)-1-(2-bromo-4-isopropyl-phenyl)-2-methyl-5-nitro-2H-pyridin-4-yl]-ethyl-dimethoxy-ammonium [(2S)-1-(2-bromo-4-isopropyl-phe…

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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) 1.14 14.17 -28.53 0 7 1 68 441.346 7 ↓

Analogs

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Popular Name: [(2R)-1-(2-bromo-4-isopropyl-phenyl)-2-methyl-5-nitro-2H-pyridin-4-yl]-ethyl-dimethoxy-ammonium [(2R)-1-(2-bromo-4-isopropyl-phe…

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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) 1.14 14.14 -26.58 0 7 1 68 441.346 7 ↓

Analogs

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Popular Name: (2S)-1-(2-bromo-4-iodo-phenyl)-2-methyl-5-nitro-4-(1-propylbutyl)-2H-pyridine (2S)-1-(2-bromo-4-iodo-phenyl)-2…

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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) 7.82 15.17 -6.05 0 4 0 49 519.221 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(2-bromo-4-iodo-phenyl)-2-methyl-5-nitro-4-(1-propylbutyl)-2H-pyridine (2R)-1-(2-bromo-4-iodo-phenyl)-2…

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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) 7.82 15.35 -6.86 0 4 0 49 519.221 7 ↓

Parameters Provided:

ring.id = 198117
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 = 198117 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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