UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,2R)-2-(4-methyl-1-piperidyl)cyclododecan-1-amine (1S,2R)-2-(4-methyl-1-piperidyl)…

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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) 4.79 9.84 -124.36 4 2 2 32 282.516 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(4-methyl-1-piperidyl)cyclododecan-1-amine (1S,2S)-2-(4-methyl-1-piperidyl)…

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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) 4.79 10.15 -128.05 4 2 2 32 282.516 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(4-methyl-1-piperidyl)cyclododecan-1-amine (1R,2R)-2-(4-methyl-1-piperidyl)…

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) 4.79 8.34 -114.38 4 2 2 32 282.516 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(4-methyl-1-piperidyl)cyclododecan-1-amine (1R,2S)-2-(4-methyl-1-piperidyl)…

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) 4.79 10.04 -124.41 4 2 2 32 282.516 1 ↓

Analogs

38202338
38202338
38971039
38971039
38971041
38971041
38971043
38971043
39134159
39134159

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2R)-2-ethyl-1-piperidyl]cyclododecanamine (1S,2R)-2-[(2R)-2-ethyl-1-piperi…

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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) 5.41 10.15 -119.12 4 2 2 32 296.543 2 ↓
Hi High (pH 8-9.5) 5.41 8.1 -42.87 3 2 1 31 295.535 2 ↓

Analogs

38202338
38202338
38971039
38971039
38971041
38971041
38971043
38971043
39134159
39134159

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2S)-2-ethyl-1-piperidyl]cyclododecanamine (1S,2R)-2-[(2S)-2-ethyl-1-piperi…

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) 5.41 10.12 -118.25 4 2 2 32 296.543 2 ↓
Hi High (pH 8-9.5) 5.41 8.09 -43.33 3 2 1 31 295.535 2 ↓

Parameters Provided:

ring.id = 59059
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 = 59059 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=59059&filter.purchasability=annotated

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