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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-one 1-[(4R)-4,5,6,7-tetrahydrobenzot…

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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) 1.91 7.91 -43 1 2 1 22 236.36 1 ↓
Mid Mid (pH 6-8) 1.91 5.99 -5.24 0 2 0 20 235.352 1 ↓

Analogs

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Popular Name: 1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-one 1-[(4S)-4,5,6,7-tetrahydrobenzot…

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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) 1.91 7.91 -43 1 2 1 22 236.36 1 ↓
Mid Mid (pH 6-8) 1.91 5.99 -5.22 0 2 0 20 235.352 1 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-one (3R)-3-methyl-1-[(4R)-4,5,6,7-te…

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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) 2.38 8.55 -42.94 1 2 1 22 250.387 1 ↓
Mid Mid (pH 6-8) 2.38 6.59 -4.93 0 2 0 20 249.379 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-one (3S)-3-methyl-1-[(4R)-4,5,6,7-te…

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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) 2.38 8.55 -43.12 1 2 1 22 250.387 1 ↓
Mid Mid (pH 6-8) 2.38 6.62 -4.88 0 2 0 20 249.379 1 ↓

Analogs

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Popular Name: (2R)-2-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-one (2R)-2-methyl-1-[(4R)-4,5,6,7-te…

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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) 2.24 8.32 -39.46 1 2 1 22 250.387 1 ↓
Mid Mid (pH 6-8) 2.24 6.44 -4.94 0 2 0 20 249.379 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidin-4-one (2S)-2-methyl-1-[(4R)-4,5,6,7-te…

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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) 2.24 7.97 -41.29 1 2 1 22 250.387 1 ↓
Mid Mid (pH 6-8) 2.24 6.07 -5.25 0 2 0 20 249.379 1 ↓

Parameters Provided:

ring.id = 211965
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 = 211965 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=211965&filter.purchasability=annotated

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