UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-N-[(2R)-2-dimethylamino-3-phenyl-propyl]-1-oxo-isochroman-3-carboxamide (3S)-N-[(2R)-2-dimethylamino-3-p…

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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) 2.68 11.62 -57.66 2 5 1 60 353.442 6 ↓
Hi High (pH 8-9.5) 2.68 9.53 -18.97 1 5 0 59 352.434 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(2S)-2-dimethylamino-3-phenyl-propyl]-1-oxo-isochroman-3-carboxamide (3S)-N-[(2S)-2-dimethylamino-3-p…

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) 2.68 11.51 -62.22 2 5 1 60 353.442 6 ↓
Hi High (pH 8-9.5) 2.68 9.39 -19.28 1 5 0 59 352.434 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(2R)-2-dimethylamino-3-phenyl-propyl]-1-oxo-isochroman-3-carboxamide (3R)-N-[(2R)-2-dimethylamino-3-p…

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) 2.68 11.66 -61.95 2 5 1 60 353.442 6 ↓
Hi High (pH 8-9.5) 2.68 9.6 -18.54 1 5 0 59 352.434 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(2S)-2-dimethylamino-3-phenyl-propyl]-1-oxo-isochroman-3-carboxamide (3R)-N-[(2S)-2-dimethylamino-3-p…

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) 2.68 11.53 -58.63 2 5 1 60 353.442 6 ↓
Hi High (pH 8-9.5) 2.68 9.47 -19.82 1 5 0 59 352.434 6 ↓

Parameters Provided:

ring.id = 102374
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 = 102374 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=102374&filter.purchasability=annotated

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