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

Analogs

12036855
12036855

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Popular Name: (7S)-3-(2-dimethylaminoethyl)-7-[2-(2-fluorophenyl)ethylamino]-5,6,7,8-tetrahydrobenzothiopheno[3,2- (7S)-3-(2-dimethylaminoethyl)-7-…

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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) 3.44 0.14 -99.7 3 5 2 56 416.566 7 ↓

Analogs

12036851
12036851

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Popular Name: (7R)-3-(2-dimethylaminoethyl)-7-[2-(2-fluorophenyl)ethylamino]-5,6,7,8-tetrahydrobenzothiopheno[3,2- (7R)-3-(2-dimethylaminoethyl)-7-…

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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) 3.44 0.14 -100.28 3 5 2 56 416.566 7 ↓

Analogs

12038197
12038197

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Popular Name: (7S)-3-butyl-7-[2-(3,4-dimethoxyphenyl)ethylamino]-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin- (7S)-3-butyl-7-[2-(3,4-dimethoxy…

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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) 4.38 -0.55 -62.84 2 6 1 70 442.605 9 ↓

Analogs

16232187
16232187
12038194
12038194

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Popular Name: (7R)-3-butyl-7-[2-(3,4-dimethoxyphenyl)ethylamino]-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin- (7R)-3-butyl-7-[2-(3,4-dimethoxy…

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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) 4.38 -0.55 -62.82 2 6 1 70 442.605 9 ↓

Analogs

12218693
12218693
14977103
14977103
14977106
14977106
15002869
15002869
15002872
15002872

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Popular Name: (7S)-3-butyl-7-[2-(3-methoxyphenyl)ethylamino]-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-on (7S)-3-butyl-7-[2-(3-methoxyphen…

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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) 4.76 -0.88 -56.88 2 5 1 61 412.579 8 ↓

Analogs

14977103
14977103
14977106
14977106
15002869
15002869
15002872
15002872
12134713
12134713

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-3-butyl-7-[2-(3-methoxyphenyl)ethylamino]-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-on (7R)-3-butyl-7-[2-(3-methoxyphen…

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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) 4.76 -0.88 -56.92 2 5 1 61 412.579 8 ↓

Parameters Provided:

ring.id = 83441
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 = 83441 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=83441&filter.purchasability=annotated

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