UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12038479
12038479

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Popular Name: (2R)-2-(1,3-benzodioxol-5-yl)-5-(cyclopropylmethyl)-6-methyl-3,4-dihydro-2H-1,5-benzothiazepine (2R)-2-(1,3-benzodioxol-5-yl)-5-…

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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) 5.30 0.11 -5.52 0 3 0 22 353.487 3 ↓

Analogs

12038477
12038477

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Popular Name: (2S)-2-(1,3-benzodioxol-5-yl)-5-(cyclopropylmethyl)-6-methyl-3,4-dihydro-2H-1,5-benzothiazepine (2S)-2-(1,3-benzodioxol-5-yl)-5-…

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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) 5.30 0 -5.69 0 3 0 22 353.487 3 ↓

Analogs

12219275
12219275

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Popular Name: (2S)-2-(1,3-benzodioxol-5-yl)-5-(cyclopropylmethyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine (2S)-2-(1,3-benzodioxol-5-yl)-5-…

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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) 4.93 -1.52 -7.66 0 4 0 31 369.486 4 ↓

Analogs

12219274
12219274

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1,3-benzodioxol-5-yl)-5-(cyclopropylmethyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine (2R)-2-(1,3-benzodioxol-5-yl)-5-…

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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) 4.93 -1.57 -7.47 0 4 0 31 369.486 4 ↓

Parameters Provided:

ring.id = 84475
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 = 84475 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=84475&filter.purchasability=annotated

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