UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R)-5-tert-butyl-N-methyl-N-[(3R)-2-oxoazepan-3-yl]-4,5,6,7-tetrahydrobenzothiophene-2-carboxamide (5R)-5-tert-butyl-N-methyl-N-[(3…

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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) 4.01 8.6 -9.73 1 4 0 49 362.539 3 ↓

Analogs

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Popular Name: (5S)-5-tert-butyl-N-methyl-N-[(3R)-2-oxoazepan-3-yl]-4,5,6,7-tetrahydrobenzothiophene-2-carboxamide (5S)-5-tert-butyl-N-methyl-N-[(3…

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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) 4.01 8.61 -9.82 1 4 0 49 362.539 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-tert-butyl-N-methyl-N-[(3S)-2-oxoazepan-3-yl]-4,5,6,7-tetrahydrobenzothiophene-2-carboxamide (5R)-5-tert-butyl-N-methyl-N-[(3…

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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) 4.01 8.11 -10.83 1 4 0 49 362.539 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-tert-butyl-N-methyl-N-[(3S)-2-oxoazepan-3-yl]-4,5,6,7-tetrahydrobenzothiophene-2-carboxamide (5S)-5-tert-butyl-N-methyl-N-[(3…

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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) 4.01 8.11 -10.72 1 4 0 49 362.539 3 ↓

Analogs

42476842
42476842

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Popular Name: N-[(3R)-2-oxoazepan-3-yl]-4,5,6,7-tetrahydrobenzothiophene-2-carboxamide N-[(3R)-2-oxoazepan-3-yl]-4,5,6,…

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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) 2.21 5.56 -16.43 2 4 0 58 292.404 2 ↓

Analogs

42476840
42476840

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Popular Name: N-[(3S)-2-oxoazepan-3-yl]-4,5,6,7-tetrahydrobenzothiophene-2-carboxamide N-[(3S)-2-oxoazepan-3-yl]-4,5,6,…

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) 2.21 4.78 -13.59 2 4 0 58 292.404 2 ↓

Parameters Provided:

ring.id = 180766
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 = 180766 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=180766&filter.purchasability=annotated

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