UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35499427
35499427

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Popular Name: (1R)-1-(benzothiophen-3-yl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanamine (1R)-1-(benzothiophen-3-yl)-N-me…

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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) 5.24 11.24 -40.64 2 1 1 17 314.499 3 ↓
Mid Mid (pH 6-8) 5.24 10.13 -4.81 1 1 0 12 313.491 3 ↓

Analogs

35499426
35499426

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Popular Name: (1S)-1-(benzothiophen-3-yl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanamine (1S)-1-(benzothiophen-3-yl)-N-me…

Find On: PubMed — Wikipedia — Google

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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) 5.24 11.06 -39.84 2 1 1 17 314.499 3 ↓
Mid Mid (pH 6-8) 5.24 10 -4.97 1 1 0 12 313.491 3 ↓

Parameters Provided:

ring.id = 17917
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 = 17917 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=17917&filter.purchasability=annotated

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