UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

32217814
32217814
32217818
32217818

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Popular Name: (1S)-2-(4-cyclohexylpiperazin-1-yl)-1-(4-methoxyphenyl)ethanol (1S)-2-(4-cyclohexylpiperazin-1-…

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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) 3.01 5.97 -36.21 2 4 1 37 319.469 5 ↓
Hi High (pH 8-9.5) 3.01 3.77 -5.09 1 4 0 36 318.461 5 ↓

Analogs

32217814
32217814
32217818
32217818

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(4-cyclohexylpiperazin-1-yl)-1-(4-methoxyphenyl)ethanol (1R)-2-(4-cyclohexylpiperazin-1-…

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) 3.01 5.94 -36.2 2 4 1 37 319.469 5 ↓
Hi High (pH 8-9.5) 3.01 3.73 -4.96 1 4 0 36 318.461 5 ↓

Analogs

32128363
32128363
32128364
32128364
32157973
32157973
32157976
32157976

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(4-cyclohexylpiperazin-1-yl)-1-(2,5-dimethoxyphenyl)ethanol (1S)-2-(4-cyclohexylpiperazin-1-…

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) 2.99 5.38 -34.77 2 5 1 46 349.495 6 ↓
Hi High (pH 8-9.5) 2.99 3.17 -5.88 1 5 0 45 348.487 6 ↓

Analogs

32128363
32128363
32128364
32128364
32157973
32157973
32157976
32157976

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(4-cyclohexylpiperazin-1-yl)-1-(2,5-dimethoxyphenyl)ethanol (1R)-2-(4-cyclohexylpiperazin-1-…

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) 2.99 5.33 -34.63 2 5 1 46 349.495 6 ↓
Hi High (pH 8-9.5) 2.99 3.12 -5.83 1 5 0 45 348.487 6 ↓

Parameters Provided:

ring.id = 567640
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 = 567640 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=567640&filter.purchasability=annotated

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