UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20899204
20899204
21149881
21149881
21149885
21149885
33011936
33011936
33011937
33011937

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Popular Name: 6-hydroxy-1,3-dimethyl-5-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-thioxo-pyrimidin-4-on 6-hydroxy-1,3-dimethyl-5-[(2R)-2…

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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) 2.82 12.19 -7.82 1 5 0 56 409.536 1 ↓
Hi High (pH 8-9.5) 3.34 11.57 -39.08 0 5 -1 62 408.528 2 ↓
Mid Mid (pH 6-8) 3.16 10.71 -35.71 1 5 0 62 409.536 2 ↓

Analogs

21149881
21149881
21149885
21149885
33011936
33011936
33011937
33011937
49735088
49735088

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-1,3-dimethyl-5-[(2S)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-thioxo-pyrimidin-4-on 6-hydroxy-1,3-dimethyl-5-[(2S)-2…

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) 2.82 12.19 -7.84 1 5 0 56 409.536 1 ↓
Hi High (pH 8-9.5) 3.34 11.57 -39.11 0 5 -1 62 408.528 2 ↓
Mid Mid (pH 6-8) 3.16 10.71 -35.6 1 5 0 62 409.536 2 ↓

Parameters Provided:

ring.id = 81766
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 = 81766 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=81766&filter.purchasability=annotated

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