UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34952736
34952736
34952737
34952737
34969387
34969387
34969389
34969389
34969390
34969390

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Popular Name: N-[(1S)-1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-2-methyl-propyl]adamantane-1-carboxamide N-[(1S)-1-[2-(3,4-dimethoxypheny…

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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) 4.35 9.31 -11.94 2 6 0 77 442.6 9 ↓

Analogs

34952736
34952736
34952737
34952737
34969387
34969387
34969389
34969389
34969390
34969390

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-2-methyl-propyl]adamantane-1-carboxamide N-[(1R)-1-[2-(3,4-dimethoxypheny…

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) 4.35 9.36 -12.65 2 6 0 77 442.6 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[2-(3,4-dimethoxyphenyl)ethyl-methyl-carbamoyl]-2-methyl-propyl]adamantane-1-carboxamide N-[(1S)-1-[2-(3,4-dimethoxypheny…

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) 4.60 11.15 -11.61 1 6 0 68 456.627 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[2-(3,4-dimethoxyphenyl)ethyl-methyl-carbamoyl]-2-methyl-propyl]adamantane-1-carboxamide N-[(1R)-1-[2-(3,4-dimethoxypheny…

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) 4.60 10.83 -11.73 1 6 0 68 456.627 9 ↓

Parameters Provided:

ring.id = 159821
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 = 159821 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=159821&filter.purchasability=annotated

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