UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37338423
37338423
37338425
37338425

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Popular Name: (2R)-2-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]cyclohexanone (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) 1.29 6.01 -33.03 1 3 1 31 212.313 3 ↓
Hi High (pH 8-9.5) 1.29 3.88 -8.23 0 3 0 30 211.305 3 ↓

Analogs

37338423
37338423
37338425
37338425

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]cyclohexanone (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) 1.29 6.55 -29.88 1 3 1 31 212.313 3 ↓
Hi High (pH 8-9.5) 1.29 4.28 -5.93 0 3 0 30 211.305 3 ↓

Analogs

37338423
37338423
37338425
37338425

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]cyclohexanone (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) 1.66 6.68 -27.68 1 3 1 31 226.34 4 ↓
Hi High (pH 8-9.5) 1.66 4.55 -5.22 0 3 0 30 225.332 4 ↓

Analogs

37338423
37338423
37338425
37338425

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]cyclohexanone (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) 1.66 7 -28.5 1 3 1 31 226.34 4 ↓
Hi High (pH 8-9.5) 1.66 4.92 -6 0 3 0 30 225.332 4 ↓

Parameters Provided:

ring.id = 620021
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 = 620021 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=620021&filter.purchasability=annotated

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