UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20899208
20899208
49735091
49735091
49735092
49735092

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Popular Name: 5-[(2R)-2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-thiox 5-[(2R)-2-(1,3-benzodioxol-5-yl)…

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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) 2.71 10.85 -10.52 1 7 0 75 453.545 1 ↓
Hi High (pH 8-9.5) 3.23 10.23 -39.26 0 7 -1 81 452.537 2 ↓
Mid Mid (pH 6-8) 3.05 9.38 -35.35 1 7 0 80 453.545 2 ↓

Analogs

49735091
49735091
49735092
49735092
20899206
20899206

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2S)-2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-thiox 5-[(2S)-2-(1,3-benzodioxol-5-yl)…

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) 2.71 10.85 -10.37 1 7 0 75 453.545 1 ↓
Hi High (pH 8-9.5) 3.23 10.23 -38.87 0 7 -1 81 452.537 2 ↓
Mid Mid (pH 6-8) 3.05 9.38 -35.35 1 7 0 80 453.545 2 ↓

Parameters Provided:

ring.id = 81770
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 = 81770 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=81770&filter.purchasability=annotated

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