UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41192716
41192716
41189091
41189091
41189094
41189094

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Popular Name: N-[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiazol-2-yl)methyl]propan-1-amine N-[(S)-3,4-dihydro-2H-1,5-benzod…

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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) 2.59 6.72 -41.02 2 4 1 48 305.423 5 ↓
Hi High (pH 8-9.5) 2.59 5.61 -7.74 1 4 0 43 304.415 5 ↓

Analogs

41189091
41189091
41189094
41189094
41192713
41192713

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Popular Name: N-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiazol-2-yl)methyl]propan-1-amine N-[(R)-3,4-dihydro-2H-1,5-benzod…

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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) 2.59 6.73 -39.61 2 4 1 48 305.423 5 ↓
Hi High (pH 8-9.5) 2.59 5.73 -6.74 1 4 0 43 304.415 5 ↓

Analogs

41195958
41195958

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Popular Name: N-[(S)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiazol-2-yl)methyl]propan-2-amine N-[(S)-3,4-dihydro-2H-1,5-benzod…

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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) 2.39 6.49 -37.75 2 4 1 48 305.423 4 ↓
Hi High (pH 8-9.5) 2.39 5.32 -7.57 1 4 0 43 304.415 4 ↓

Analogs

41195956
41195956

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl(thiazol-2-yl)methyl]propan-2-amine N-[(R)-3,4-dihydro-2H-1,5-benzod…

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) 2.39 6.47 -36.45 2 4 1 48 305.423 4 ↓
Hi High (pH 8-9.5) 2.39 5.62 -6.64 1 4 0 43 304.415 4 ↓

Parameters Provided:

ring.id = 520549
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 = 520549 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=520549&filter.purchasability=annotated

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