UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(2-amino-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-5-yl)methyl]-3-hydroxy-1-[(3-methoxyphenyl)me (3S)-3-[(2-amino-6,7-dihydro-4H-…

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) 1.41 3.72 -16.22 3 7 0 92 402.52 5 ↓
Mid Mid (pH 6-8) 1.41 5.59 -43.76 4 7 1 93 403.528 5 ↓
Lo Low (pH 4.5-6) 1.41 6.02 -97.92 5 7 2 94 404.536 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(2-amino-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-5-yl)methyl]-3-hydroxy-1-[(3-methoxyphenyl)me (3R)-3-[(2-amino-6,7-dihydro-4H-…

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) 1.41 4.73 -16.96 3 7 0 92 402.52 5 ↓
Mid Mid (pH 6-8) 1.41 5.89 -35.87 4 7 1 93 403.528 5 ↓
Lo Low (pH 4.5-6) 1.41 6.31 -83.05 5 7 2 94 404.536 5 ↓

Parameters Provided:

ring.id = 521380
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 = 521380 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=521380&filter.purchasability=annotated

Embed Link to Results