UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42558244
42558244
42558247
42558247
42608783
42608783
42608784
42608784

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[cyclohexyl(ethyl)amino]cyclohexanone (2R)-2-[cyclohexyl(ethyl)amino]c…

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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) 3.19 8.5 -30.49 1 2 1 22 224.368 3 ↓
Hi High (pH 8-9.5) 3.19 6.54 -5.28 0 2 0 20 223.36 3 ↓

Analogs

42558244
42558244
42558247
42558247
42608783
42608783
42608784
42608784

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[cyclohexyl(ethyl)amino]cyclohexanone (2S)-2-[cyclohexyl(ethyl)amino]c…

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) 3.19 8.34 -30.16 1 2 1 22 224.368 3 ↓
Hi High (pH 8-9.5) 3.19 6.55 -5.16 0 2 0 20 223.36 3 ↓

Analogs

42558244
42558244
42558247
42558247
42608783
42608783
42608784
42608784

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[cyclohexyl(methyl)amino]cyclohexanone (2R)-2-[cyclohexyl(methyl)amino]…

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) 2.82 7.99 -31.95 1 2 1 22 210.341 2 ↓
Hi High (pH 8-9.5) 2.82 5.81 -4.89 0 2 0 20 209.333 2 ↓

Analogs

42558244
42558244
42558247
42558247
42608783
42608783
42608784
42608784

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[cyclohexyl(methyl)amino]cyclohexanone (2S)-2-[cyclohexyl(methyl)amino]…

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) 2.82 7.98 -31.22 1 2 1 22 210.341 2 ↓
Hi High (pH 8-9.5) 2.82 5.84 -5.13 0 2 0 20 209.333 2 ↓

Parameters Provided:

ring.id = 567475
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 = 567475 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=567475&filter.purchasability=annotated

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