UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidin-3-amine (3R)-N-methyl-N-[(4-methyl-1,2,5…

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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) 0.48 1.06 -50.09 2 5 1 59 211.289 3 ↓
Hi High (pH 8-9.5) 0.48 -0.42 -8.89 1 5 0 54 210.281 3 ↓
Lo Low (pH 4.5-6) 0.48 2 -46.19 2 5 1 55 211.289 3 ↓

Analogs

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Popular Name: (3S)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidin-3-amine (3S)-N-methyl-N-[(4-methyl-1,2,5…

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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) 0.48 0.93 -48.38 2 5 1 59 211.289 3 ↓
Hi High (pH 8-9.5) 0.48 -0.27 -9.04 1 5 0 54 210.281 3 ↓
Lo Low (pH 4.5-6) 0.48 2.02 -47.73 2 5 1 55 211.289 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidin-3-amine (3R)-N-ethyl-N-[(4-methyl-1,2,5-…

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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) 0.86 1.65 -55.78 2 5 1 59 225.316 4 ↓
Hi High (pH 8-9.5) 0.86 0.31 -8.57 1 5 0 54 224.308 4 ↓
Lo Low (pH 4.5-6) 0.86 2.4 -43.32 2 5 1 55 225.316 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidin-3-amine (3S)-N-ethyl-N-[(4-methyl-1,2,5-…

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) 0.86 2.06 -51.17 2 5 1 59 225.316 4 ↓
Hi High (pH 8-9.5) 0.86 0.71 -7.5 1 5 0 54 224.308 4 ↓
Lo Low (pH 4.5-6) 0.86 2.7 -44.51 2 5 1 55 225.316 4 ↓

Parameters Provided:

ring.id = 460516
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 = 460516 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=460516&filter.purchasability=annotated

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