UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-fluorophenyl)methyl (4-fluorophenyl)methyl

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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) 5.93 17.05 -10.61 0 4 0 53 438.47 12 ↓

Analogs

43457956
43457956

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Popular Name: (2-methoxyphenyl)methyl (2-methoxyphenyl)methyl

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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) 5.62 15.63 -14.04 0 6 0 71 462.542 14 ↓

Analogs

60219943
60219943
60219946
60219946

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Popular Name: [(S)-(4-fluorophenyl)-hydroxy-methyl] [(S)-(4-fluorophenyl)-hydroxy-me…

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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) 4.62 12.63 -13.37 2 6 0 93 470.468 12 ↓

Analogs

60219946
60219946
60219939
60219939

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Popular Name: [(S)-(4-fluorophenyl)-hydroxy-methyl] [(S)-(4-fluorophenyl)-hydroxy-me…

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) 4.62 12.53 -13.42 2 6 0 93 470.468 12 ↓

Analogs

60219939
60219939
60219943
60219943

Draw Identity 99% 90% 80% 70%

Popular Name: [(R)-(4-fluorophenyl)-hydroxy-methyl] [(R)-(4-fluorophenyl)-hydroxy-me…

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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) 4.62 12.42 -13.39 2 6 0 93 470.468 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl (2-fluorophenyl)methyl

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) 5.84 17.05 -13.1 0 4 0 53 438.47 12 ↓

Parameters Provided:

ring.id = 198365
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 = 198365 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=198365&filter.purchasability=annotated

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