UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12536423
12536423
25393110
25393110
25393115
25393115
25393119
25393119
25393124
25393124

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-methyl-N-(3-pyridylmethyl)-2,3-dihydrobenzothiophene-2-carboxamide (2S)-6-methyl-N-(3-pyridylmethyl…

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) 2.04 7.02 -11.1 1 3 0 42 284.384 3 ↓
Lo Low (pH 4.5-6) 2.04 7.3 -42.45 2 3 1 43 285.392 3 ↓

Analogs

25393110
25393110
25393115
25393115
25393119
25393119
25393124
25393124
25393207
25393207

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-methyl-N-(3-pyridylmethyl)-2,3-dihydrobenzothiophene-2-carboxamide (2R)-6-methyl-N-(3-pyridylmethyl…

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) 2.04 7.04 -9.34 1 3 0 42 284.384 3 ↓
Lo Low (pH 4.5-6) 2.04 7.32 -41.6 2 3 1 43 285.392 3 ↓

Analogs

12538245
12538245

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-methyl-N-(3-pyridylmethyl)-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-methyl-N-(3-pyridylmethyl…

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) 1.86 8.46 -13.91 0 3 0 33 284.384 3 ↓
Lo Low (pH 4.5-6) 1.86 8.75 -34.73 1 3 1 34 285.392 3 ↓

Analogs

12538244
12538244

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-N-(3-pyridylmethyl)-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-methyl-N-(3-pyridylmethyl…

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) 1.86 8.47 -12.78 0 3 0 33 284.384 3 ↓
Lo Low (pH 4.5-6) 1.86 8.75 -36.8 1 3 1 34 285.392 3 ↓

Parameters Provided:

ring.id = 103380
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 = 103380 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=103380&filter.purchasability=annotated

Embed Link to Results