UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]oxetan-3-amine N-[(1S,2R,4R)-2,4-dimethylcycloh…

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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) 2.08 4.34 -36.09 2 2 1 26 184.303 2 ↓
Hi High (pH 8-9.5) 2.08 3.73 -1.74 1 2 0 21 183.295 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]oxetan-3-amine N-[(1S,2R,4S)-2,4-dimethylcycloh…

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) 2.08 4.05 -38.43 2 2 1 26 184.303 2 ↓
Hi High (pH 8-9.5) 2.08 3.1 -1.83 1 2 0 21 183.295 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]oxetan-3-amine N-[(1R,2R,4R)-2,4-dimethylcycloh…

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) 2.08 4.35 -37.73 2 2 1 26 184.303 2 ↓
Hi High (pH 8-9.5) 2.08 3.35 -1.75 1 2 0 21 183.295 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]oxetan-3-amine N-[(1R,2R,4S)-2,4-dimethylcycloh…

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) 2.08 4.14 -37.8 2 2 1 26 184.303 2 ↓
Hi High (pH 8-9.5) 2.08 3.12 -1.78 1 2 0 21 183.295 2 ↓

Parameters Provided:

ring.id = 392342
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 = 392342 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=392342&filter.purchasability=annotated

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