UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37338447
37338447
37338449
37338449

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Popular Name: (2R)-2-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]cyclopentanone (2R)-2-[methyl-[[(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) 0.78 5.89 -33.66 1 3 1 31 198.286 3 ↓
Hi High (pH 8-9.5) 0.78 3.06 -5.42 0 3 0 30 197.278 3 ↓

Analogs

37338447
37338447
37338449
37338449

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]cyclopentanone (2R)-2-[methyl-[[(2R)-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) 0.78 5.55 -32.9 1 3 1 31 198.286 3 ↓
Hi High (pH 8-9.5) 0.78 2.98 -5.6 0 3 0 30 197.278 3 ↓

Analogs

37338447
37338447
37338449
37338449

Draw Identity 99% 90% 80% 70%

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

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 6.26 -31.81 1 3 1 31 212.313 4 ↓
Hi High (pH 8-9.5) 1.16 3.69 -4.82 0 3 0 30 211.305 4 ↓

Analogs

37338447
37338447
37338449
37338449

Draw Identity 99% 90% 80% 70%

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

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 6.32 -30.36 1 3 1 31 212.313 4 ↓
Hi High (pH 8-9.5) 1.16 4.06 -4.64 0 3 0 30 211.305 4 ↓

Parameters Provided:

ring.id = 620023
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 = 620023 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=620023&filter.purchasability=annotated

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