UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,4S)-2-(2-chlorophenyl)-5-[(2-hydroxy-4-methoxy-phenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-on (1S,4S)-2-(2-chlorophenyl)-5-[(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) 3.36 -0.5 -43.27 2 5 1 54 359.833 4 ↓

Analogs

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Popular Name: (1S,4S)-3-[(5-chloro-2-hydroxy-phenyl)methyl]-6-(2-methylsulfanylphenyl)-3,6-diazabicyclo[2.2.1]hept (1S,4S)-3-[(5-chloro-2-hydroxy-p…

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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) 3.74 -0.2 -45.84 2 4 1 45 375.901 4 ↓

Analogs

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Popular Name: (1S,4S)-3-[(2-hydroxy-3-methoxy-phenyl)methyl]-6-(2-methoxy-5-methyl-phenyl)-3,6-diazabicyclo[2.2.1] (1S,4S)-3-[(2-hydroxy-3-methoxy-…

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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) 2.74 0.31 -39.26 2 6 1 63 369.441 5 ↓

Analogs

43619722
43619722

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Popular Name: (1S,4S)-2-(2-fluorophenyl)-5-[(2,4,5-trimethoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (1S,4S)-2-(2-fluorophenyl)-5-[(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) 2.50 2.38 -42.37 1 6 1 52 387.431 6 ↓

Analogs

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Popular Name: (1S,4S)-6-(2-fluorophenyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[2.2.1]heptan-5-on (1S,4S)-6-(2-fluorophenyl)-3-[[4…

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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) 3.84 3.55 -50.15 1 4 1 34 381.349 5 ↓

Parameters Provided:

ring.id = 1850
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 = 1850 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1850&filter.purchasability=annotated

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