UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44686851
44686851
44686853
44686853
44686855
44686855

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-methylbenzothiophen-2-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine (1R)-1-(3-methylbenzothiophen-2-…

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) 4.07 9.09 -36.59 2 2 1 16 289.468 5 ↓
Hi High (pH 8-9.5) 4.07 6.63 -4.54 1 2 0 15 288.46 5 ↓
Lo Low (pH 4.5-6) 4.07 10.25 -115.65 3 2 2 21 290.476 5 ↓

Analogs

44686851
44686851
44686853
44686853
44686855
44686855

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-methylbenzothiophen-2-yl)-N-(2-pyrrolidin-1-ylethyl)ethanamine (1S)-1-(3-methylbenzothiophen-2-…

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) 4.07 9.06 -35.65 2 2 1 16 289.468 5 ↓
Hi High (pH 8-9.5) 4.07 6.6 -4.06 1 2 0 15 288.46 5 ↓
Lo Low (pH 4.5-6) 4.07 10.26 -116.02 3 2 2 21 290.476 5 ↓

Parameters Provided:

ring.id = 549896
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 = 549896 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=549896&filter.purchasability=annotated

Embed Link to Results