UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(3-methylisoxazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(3-methylisoxazol-5-yl)m…

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) 1.53 6.72 -47.96 2 3 1 43 249.359 3 ↓
Hi High (pH 8-9.5) 1.53 5.52 -8.34 1 3 0 38 248.351 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(3-methylisoxazol-5-yl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(3-methylisoxazol-5-yl)m…

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) 1.53 6.72 -47.31 2 3 1 43 249.359 3 ↓
Hi High (pH 8-9.5) 1.53 5.63 -8.6 1 3 0 38 248.351 3 ↓

Parameters Provided:

ring.id = 210779
filter.purchasability = annotated
page.format = targets
page.num = 1
iosrcn = bgt
iosrct = trackref
iocnl1 = google_adsense
iocnl3 = legacy

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 = 210779 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=210779&filter.purchasability=annotated

Embed Link to Results