UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36232435
36232435
36232436
36232436

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Popular Name: (1R)-1-(1-adamantyl)-2-[(2R)-2-methylmorpholin-4-yl]ethanamine (1R)-1-(1-adamantyl)-2-[(2R)-2-m…

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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) 2.35 4.82 -45.5 3 3 1 40 279.448 3 ↓
Mid Mid (pH 6-8) 2.35 6.76 -137.97 4 3 2 41 280.456 3 ↓

Analogs

22566198
22566198
23070108
23070108
23070110
23070110
36232435
36232435
36232436
36232436

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Popular Name: (1R)-1-(1-adamantyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanamine (1R)-1-(1-adamantyl)-2-[(2S)-2-m…

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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) 2.35 4.76 -45.62 3 3 1 40 279.448 3 ↓
Mid Mid (pH 6-8) 2.35 6.73 -138.25 4 3 2 41 280.456 3 ↓

Analogs

22566198
22566198
23070108
23070108
23070110
23070110
36232435
36232435
36232436
36232436

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-adamantyl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine (1R)-1-(1-adamantyl)-2-[(2S,6S)-…

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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) 2.72 5.86 -46.57 3 3 1 40 293.475 3 ↓
Mid Mid (pH 6-8) 2.72 7.46 -138.43 4 3 2 41 294.483 3 ↓

Analogs

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Popular Name: (1R)-1-(1-adamantyl)-2-(3,3-dimethylmorpholin-4-yl)ethanamine (1R)-1-(1-adamantyl)-2-(3,3-dime…

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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) 2.80 6.56 -49.68 3 3 1 40 293.475 3 ↓
Mid Mid (pH 6-8) 2.80 6.75 -125.59 4 3 2 41 294.483 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-adamantyl)-2-(3,3-dimethylmorpholin-4-yl)ethanamine (1S)-1-(1-adamantyl)-2-(3,3-dime…

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) 2.80 5.03 -45.47 3 3 1 40 293.475 3 ↓
Mid Mid (pH 6-8) 2.80 6.81 -133.08 4 3 2 41 294.483 3 ↓

Parameters Provided:

ring.id = 120238
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 = 120238 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=120238&filter.purchasability=annotated

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