UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]cyclopentanone (2S)-2-[[ethyl-[[(2S)-tetrahydro…

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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) 1.54 7.12 -33.27 1 3 1 31 226.34 5 ↓
Hi High (pH 8-9.5) 1.54 5.25 -7.59 0 3 0 30 225.332 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]cyclopentanone (2R)-2-[[ethyl-[[(2S)-tetrahydro…

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) 1.54 6.85 -31.79 1 3 1 31 226.34 5 ↓
Hi High (pH 8-9.5) 1.54 4.82 -7.98 0 3 0 30 225.332 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]cyclopentanone (2S)-2-[[methyl-[[(2S)-tetrahydr…

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) 1.16 6.25 -36.22 1 3 1 31 212.313 4 ↓
Hi High (pH 8-9.5) 1.16 4 -5.23 0 3 0 30 211.305 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]cyclopentanone (2R)-2-[[methyl-[[(2S)-tetrahydr…

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) 1.16 6.59 -37.27 1 3 1 31 212.313 4 ↓
Hi High (pH 8-9.5) 1.16 4.47 -5.54 0 3 0 30 211.305 4 ↓

Parameters Provided:

ring.id = 116732
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 = 116732 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=116732&filter.purchasability=annotated

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