UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1R,3S)-3-aminocyclohexyl]-[4-(1-piperidyl)-1-piperidyl]methanone [(1R,3S)-3-aminocyclohexyl]-[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) 1.40 6.98 -93.34 4 4 2 52 295.471 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3S)-3-aminocyclohexyl]-[4-(1-piperidyl)-1-piperidyl]methanone [(1S,3S)-3-aminocyclohexyl]-[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) 1.40 6.68 -84.64 4 4 2 52 295.471 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3R)-3-aminocyclohexyl]-[4-(1-piperidyl)-1-piperidyl]methanone [(1R,3R)-3-aminocyclohexyl]-[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) 1.40 6.69 -84.31 4 4 2 52 295.471 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3R)-3-aminocyclohexyl]-[4-(1-piperidyl)-1-piperidyl]methanone [(1S,3R)-3-aminocyclohexyl]-[4-(…

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) 1.40 6.92 -94.11 4 4 2 52 295.471 2 ↓

Analogs

36192211
36192211

Draw Identity 99% 90% 80% 70%

Popular Name: (1-aminocyclohexyl)-[4-(1-piperidyl)-1-piperidyl]methanone (1-aminocyclohexyl)-[4-(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) 2.38 6.64 -107.62 4 4 2 52 295.471 2 ↓
Mid Mid (pH 6-8) 2.38 6.91 -42.61 3 4 1 51 294.463 2 ↓

Analogs

37319366
37319366
36192630
36192630
36192632
36192632
36192634
36192634
36192637
36192637

Draw Identity 99% 90% 80% 70%

Popular Name: (4-aminocyclohexyl)-[4-(1-piperidyl)-1-piperidyl]methanone (4-aminocyclohexyl)-[4-(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) 1.17 6.92 -97.44 4 4 2 52 295.471 2 ↓

Parameters Provided:

ring.id = 396380
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 = 396380 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=396380&filter.purchasability=annotated

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