UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34996612
34996612
34996613
34996613
34996614
34996614
34996615
34996615
34996638
34996638

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4aS,8aR)-N-[3-(4-methyl-1-piperidyl)propyl]decalin-2-amine (2R,4aS,8aR)-N-[3-(4-methyl-1-pi…

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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) 4.36 11.15 -109.31 3 2 2 21 294.527 5 ↓
Hi High (pH 8-9.5) 4.36 8.92 -39.89 2 2 1 20 293.519 5 ↓

Analogs

34996612
34996612
34996613
34996613
34996614
34996614
34996615
34996615
34996638
34996638

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aS,8aR)-N-[3-(4-methyl-1-piperidyl)propyl]decalin-2-amine (2S,4aS,8aR)-N-[3-(4-methyl-1-pi…

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) 4.36 11.15 -108.33 3 2 2 21 294.527 5 ↓
Hi High (pH 8-9.5) 4.36 8.9 -39.3 2 2 1 20 293.519 5 ↓

Analogs

34996612
34996612
34996613
34996613
34996614
34996614
34996615
34996615
34996638
34996638

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4aR,8aR)-N-[3-(4-methyl-1-piperidyl)propyl]decalin-2-amine (2R,4aR,8aR)-N-[3-(4-methyl-1-pi…

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) 4.36 11.51 -107.71 3 2 2 21 294.527 5 ↓
Hi High (pH 8-9.5) 4.36 9.27 -39.09 2 2 1 20 293.519 5 ↓

Analogs

34996612
34996612
34996613
34996613
34996614
34996614
34996615
34996615
34996638
34996638

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aR,8aR)-N-[3-(4-methyl-1-piperidyl)propyl]decalin-2-amine (2S,4aR,8aR)-N-[3-(4-methyl-1-pi…

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) 4.36 11.73 -108.21 3 2 2 21 294.527 5 ↓
Hi High (pH 8-9.5) 4.36 9.48 -38.22 2 2 1 20 293.519 5 ↓

Parameters Provided:

ring.id = 14841
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 = 14841 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14841&filter.purchasability=annotated

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