UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34977032
34977032

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Popular Name: 1-cyclohexyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]urea 1-cyclohexyl-3-[2-[4-(4-methoxyp…

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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) 3.33 4.98 -11.38 2 6 0 57 360.502 6 ↓

Analogs

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Popular Name: 1-cyclohexyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea 1-cyclohexyl-3-[2-[4-(4-fluoroph…

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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) 3.44 7.96 -50.88 3 5 1 49 349.474 5 ↓
Mid Mid (pH 6-8) 3.44 5.75 -10.82 2 5 0 48 348.466 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclohexyl-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea 1-cyclohexyl-3-[2-[4-(2-fluoroph…

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) 3.39 6.19 -10.52 2 5 0 48 348.466 5 ↓

Parameters Provided:

ring.id = 593976
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 = 593976 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=593976&filter.purchasability=annotated

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