UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[[3-furylmethyl(methyl)amino]methyl]cyclopentanone (2S)-2-[[3-furylmethyl(methyl)am…

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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) 1.14 7.01 -36.56 1 3 1 35 208.281 4 ↓
Hi High (pH 8-9.5) 1.14 4.86 -7.82 0 3 0 33 207.273 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[3-furylmethyl(methyl)amino]methyl]cyclopentanone (2R)-2-[[3-furylmethyl(methyl)am…

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) 1.14 6.82 -40.17 1 3 1 35 208.281 4 ↓
Hi High (pH 8-9.5) 1.14 4.68 -6 0 3 0 33 207.273 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]cyclopentanone (2S)-2-[[methyl-[(2-methyl-3-fur…

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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) 1.36 7.84 -35.72 1 3 1 35 222.308 4 ↓
Hi High (pH 8-9.5) 1.36 5.76 -7.24 0 3 0 33 221.3 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[methyl-[(2-methyl-3-furyl)methyl]amino]methyl]cyclopentanone (2R)-2-[[methyl-[(2-methyl-3-fur…

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) 1.36 7.82 -35.88 1 3 1 35 222.308 4 ↓
Hi High (pH 8-9.5) 1.36 5.67 -7.23 0 3 0 33 221.3 4 ↓

Parameters Provided:

ring.id = 116867
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 = 116867 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=116867&filter.purchasability=annotated

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