UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35503250
35503250

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

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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) 2.16 6.13 -48.69 3 4 1 59 271.34 3 ↓
Hi High (pH 8-9.5) 2.16 4.96 -8 2 4 0 54 270.332 3 ↓

Analogs

35503247
35503247

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

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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) 2.16 6.17 -49.03 3 4 1 59 271.34 3 ↓
Hi High (pH 8-9.5) 2.16 5.01 -8 2 4 0 54 270.332 3 ↓

Analogs

35503282
35503282

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

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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) 2.38 6.84 -48.79 3 4 1 59 285.367 3 ↓
Hi High (pH 8-9.5) 2.38 5.81 -9.08 2 4 0 54 284.359 3 ↓

Analogs

35503280
35503280

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

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) 2.38 6.87 -48.53 3 4 1 59 285.367 3 ↓
Hi High (pH 8-9.5) 2.38 5.75 -8.91 2 4 0 54 284.359 3 ↓

Parameters Provided:

ring.id = 18537
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 = 18537 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=18537&filter.purchasability=annotated

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