UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20593552
20593552
20593553
20593553

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Popular Name: 2-[1-[(1R)-indan-1-yl]-4-piperidyl]-N-methyl-ethanamine 2-[1-[(1R)-indan-1-yl]-4-piperid…

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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) 3.20 9.68 -89.49 3 2 2 21 260.425 4 ↓

Analogs

20593552
20593552
20593553
20593553

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(1S)-indan-1-yl]-4-piperidyl]-N-methyl-ethanamine 2-[1-[(1S)-indan-1-yl]-4-piperid…

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) 3.20 9.58 -91.78 3 2 2 21 260.425 4 ↓

Analogs

20593550
20593550
20593551
20593551

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[(1R)-indan-1-yl]-2-piperidyl]-N-methyl-ethanamine 2-[(2S)-1-[(1R)-indan-1-yl]-2-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) 3.14 7.09 -42.02 2 2 1 20 259.417 4 ↓
Mid Mid (pH 6-8) 3.14 9.16 -104.31 3 2 2 21 260.425 4 ↓

Analogs

20593550
20593550
20593551
20593551

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[(1R)-indan-1-yl]-2-piperidyl]-N-methyl-ethanamine 2-[(2R)-1-[(1R)-indan-1-yl]-2-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) 3.14 6.97 -42.33 2 2 1 20 259.417 4 ↓
Mid Mid (pH 6-8) 3.14 9.03 -104.2 3 2 2 21 260.425 4 ↓

Parameters Provided:

ring.id = 526078
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 = 526078 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=526078&filter.purchasability=annotated

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