UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14234002
14234002

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[5-(2-bromophenyl)-4H-1,2,4-triazol-3-yl]-1-oxo-isochroman-3-carboxamide (3S)-N-[5-(2-bromophenyl)-4H-1,2…

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) 3.20 11.79 -21.99 2 7 0 97 413.231 3 ↓
Hi High (pH 8-9.5) 3.39 9.2 -52.24 1 7 -1 103 412.223 3 ↓
Mid Mid (pH 6-8) 3.20 11.41 -58.04 1 7 -1 95 412.223 3 ↓

Analogs

14233998
14233998

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[5-(2-bromophenyl)-4H-1,2,4-triazol-3-yl]-1-oxo-isochroman-3-carboxamide (3R)-N-[5-(2-bromophenyl)-4H-1,2…

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) 3.20 11.79 -21.99 2 7 0 97 413.231 3 ↓
Hi High (pH 8-9.5) 3.39 9.21 -52.05 1 7 -1 103 412.223 3 ↓
Mid Mid (pH 6-8) 3.20 11.41 -58.08 1 7 -1 95 412.223 3 ↓

Parameters Provided:

ring.id = 234680
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 = 234680 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=234680&filter.purchasability=annotated

Embed Link to Results