UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxo-ethyl] [2-[[(1S,2R,3R)-2,3-dimethylcycl…

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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) 3.92 9.48 -13.77 1 6 0 72 395.55 6 ↓
Lo Low (pH 4.5-6) 3.92 9.88 -32.9 2 6 1 73 396.558 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxo-ethyl] [2-[[(1S,2R,3S)-2,3-dimethylcycl…

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) 3.92 10.27 -13.21 1 6 0 72 395.55 6 ↓
Lo Low (pH 4.5-6) 3.92 10.68 -32.43 2 6 1 73 396.558 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxo-ethyl] [2-[[(1R,2R,3R)-2,3-dimethylcycl…

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) 3.92 9.65 -13.84 1 6 0 72 395.55 6 ↓
Lo Low (pH 4.5-6) 3.92 10.05 -32.86 2 6 1 73 396.558 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxo-ethyl] [2-[[(1R,2R,3S)-2,3-dimethylcycl…

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) 3.92 9.87 -13.82 1 6 0 72 395.55 6 ↓
Lo Low (pH 4.5-6) 3.92 10.28 -32.96 2 6 1 73 396.558 6 ↓

Parameters Provided:

ring.id = 504368
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 = 504368 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=504368&filter.purchasability=annotated

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