UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35500845
35500845

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Popular Name: (1S)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(3-thienyl)methanamine (1S)-1-(7-bromo-3,4-dihydro-2H-1…

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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) 3.38 7.35 -42.86 2 3 1 35 355.277 3 ↓
Hi High (pH 8-9.5) 3.38 6.43 -4.87 1 3 0 30 354.269 3 ↓

Analogs

35500844
35500844

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Popular Name: (1R)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(3-thienyl)methanamine (1R)-1-(7-bromo-3,4-dihydro-2H-1…

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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) 3.38 7.19 -43.55 2 3 1 35 355.277 3 ↓
Hi High (pH 8-9.5) 3.38 6.29 -5.24 1 3 0 30 354.269 3 ↓

Analogs

35501103
35501103

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Popular Name: (1S)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(3-thienyl)methanamine (1S)-1-(7-chloro-3,4-dihydro-2H-…

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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) 3.25 7.31 -43.24 2 3 1 35 310.826 3 ↓
Hi High (pH 8-9.5) 3.25 6.43 -4.89 1 3 0 30 309.818 3 ↓

Analogs

35501102
35501102

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Popular Name: (1R)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(3-thienyl)methanamine (1R)-1-(7-chloro-3,4-dihydro-2H-…

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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) 3.25 7.15 -43.82 2 3 1 35 310.826 3 ↓
Hi High (pH 8-9.5) 3.25 6.26 -5.26 1 3 0 30 309.818 3 ↓

Analogs

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Popular Name: (R)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethyl-3-thienyl)methanol (R)-3,4-dihydro-2H-1,5-benzodiox…

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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) 2.67 6.26 -8.06 1 3 0 39 290.384 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethyl-3-thienyl)methanol (S)-3,4-dihydro-2H-1,5-benzodiox…

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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) 2.67 6.39 -8.24 1 3 0 39 290.384 2 ↓

Parameters Provided:

ring.id = 18216
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 = 18216 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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