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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20899070
20899070
20899343
20899343
20899345
20899345

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-1,3-dimethyl-5-[(2S)-2-(5-methyl-2-thienyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine 6-hydroxy-1,3-dimethyl-5-[(2S)-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) 2.59 9.24 -16.62 1 6 0 73 413.524 1 ↓
Hi High (pH 8-9.5) 2.94 9.22 -42.91 1 6 -1 79 412.516 2 ↓

Analogs

20899343
20899343
20899345
20899345
20899068
20899068

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-1,3-dimethyl-5-[(2R)-2-(5-methyl-2-thienyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine 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) 2.59 9.24 -16.68 1 6 0 73 413.524 1 ↓
Hi High (pH 8-9.5) 2.94 9.21 -42.92 1 6 -1 79 412.516 2 ↓

Analogs

20899132
20899132

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Popular Name: 3-butyl-6-hydroxy-5-[(2R)-2-(5-methyl-2-thienyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1H-pyrimidine- 3-butyl-6-hydroxy-5-[(2R)-2-(5-m…

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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) 3.96 10.92 -7.67 2 6 0 84 441.578 4 ↓
Hi High (pH 8-9.5) 4.48 9.39 -42.57 1 6 -1 90 440.57 5 ↓

Analogs

20899131
20899131

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-6-hydroxy-5-[(2S)-2-(5-methyl-2-thienyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1H-pyrimidine- 3-butyl-6-hydroxy-5-[(2S)-2-(5-m…

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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) 3.96 10.91 -7.68 2 6 0 84 441.578 4 ↓
Hi High (pH 8-9.5) 4.48 9.4 -42.72 1 6 -1 90 440.57 5 ↓

Analogs

20899345
20899345
20899068
20899068
20899070
20899070

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-3-methyl-5-[(2S)-2-(5-methyl-2-thienyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1H-pyrimidine 6-hydroxy-3-methyl-5-[(2S)-2-(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) 2.53 7.03 -17.15 2 6 0 84 399.497 1 ↓
Hi High (pH 8-9.5) 2.87 7 -42.92 2 6 -1 90 398.489 2 ↓

Analogs

20899068
20899068
20899070
20899070
20899343
20899343

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-3-methyl-5-[(2R)-2-(5-methyl-2-thienyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1H-pyrimidine 6-hydroxy-3-methyl-5-[(2R)-2-(5-…

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) 2.53 7.03 -17.14 2 6 0 84 399.497 1 ↓
Hi High (pH 8-9.5) 2.87 7 -42.93 2 6 -1 90 398.489 2 ↓

Parameters Provided:

ring.id = 81700
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 = 81700 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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