UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]cycloheptanone (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) 2.55 8.09 -34.79 1 3 1 31 254.394 5 ↓
Hi High (pH 8-9.5) 2.55 5.56 -4.57 0 3 0 30 253.386 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]cycloheptanone (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) 2.55 7.83 -33.48 1 3 1 31 254.394 5 ↓
Hi High (pH 8-9.5) 2.55 5.87 -7.77 0 3 0 30 253.386 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]cycloheptanone (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) 2.17 7.46 -36.49 1 3 1 31 240.367 4 ↓
Hi High (pH 8-9.5) 2.17 5.33 -7.7 0 3 0 30 239.359 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]cycloheptanone (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) 2.17 7.76 -34.26 1 3 1 31 240.367 4 ↓
Hi High (pH 8-9.5) 2.17 5.63 -7.32 0 3 0 30 239.359 4 ↓

Parameters Provided:

ring.id = 116734
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 = 116734 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=116734&filter.purchasability=annotated

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