UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35503365
35503365

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Popular Name: 7-[(S)-methylamino(3-pyridyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(S)-methylamino(3-pyridyl)met…

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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) 1.97 6.35 -51.5 3 4 1 59 282.367 3 ↓
Hi High (pH 8-9.5) 1.97 5.31 -9.5 2 4 0 54 281.359 3 ↓

Analogs

35503362
35503362

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Popular Name: 7-[(R)-methylamino(3-pyridyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one 7-[(R)-methylamino(3-pyridyl)met…

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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) 1.97 6.34 -51.87 3 4 1 59 282.367 3 ↓
Hi High (pH 8-9.5) 1.97 5.32 -9.4 2 4 0 54 281.359 3 ↓

Parameters Provided:

ring.id = 18553
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 = 18553 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=18553&filter.purchasability=annotated

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