UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12038029
12038029

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Popular Name: (2S)-2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine (2S)-2-(3,4-difluorophenyl)-8-me…

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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) 5.89 3.06 -9.4 0 2 0 12 417.443 6 ↓

Analogs

12038026
12038026

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Popular Name: (2R)-2-(3,4-difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-3,4-dihydro-2H-1,5-benzothiazepine (2R)-2-(3,4-difluorophenyl)-8-me…

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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) 5.89 2.99 -10.61 0 2 0 12 417.443 6 ↓

Analogs

12041376
12041376

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Popular Name: (2S)-5-propyl-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine (2S)-5-propyl-2-(3,4,5-trimethox…

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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) 4.65 0.39 -9.09 0 4 0 31 373.518 6 ↓

Analogs

12041373
12041373

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Popular Name: (2R)-5-propyl-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine (2R)-5-propyl-2-(3,4,5-trimethox…

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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) 4.65 0.34 -8.25 0 4 0 31 373.518 6 ↓

Parameters Provided:

ring.id = 84121
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 = 84121 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=84121&filter.purchasability=annotated

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