UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 1.78 7.95 -36.75 1 2 1 22 224.349 4 ↓
Hi High (pH 8-9.5) 1.78 5.81 -6.54 0 2 0 20 223.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.78 7.78 -40.73 1 2 1 22 224.349 4 ↓
Hi High (pH 8-9.5) 1.78 5.61 -5.06 0 2 0 20 223.341 4 ↓

Analogs

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Popular Name: (2S)-2-[[(5-bromo-3-thienyl)methyl-methyl-amino]methyl]cyclopentanone (2S)-2-[[(5-bromo-3-thienyl)meth…

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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) 2.71 8.68 -40.59 1 2 1 22 303.245 4 ↓
Hi High (pH 8-9.5) 2.71 6.54 -6.8 0 2 0 20 302.237 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(5-bromo-3-thienyl)methyl-methyl-amino]methyl]cyclopentanone (2R)-2-[[(5-bromo-3-thienyl)meth…

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) 2.71 8.51 -43.97 1 2 1 22 303.245 4 ↓
Hi High (pH 8-9.5) 2.71 6.34 -4.88 0 2 0 20 302.237 4 ↓

Parameters Provided:

ring.id = 116123
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 = 116123 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=116123&filter.purchasability=annotated

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