UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: bromo-bis(4-hydroxyphenyl)BLAHone bromo-bis(4-hydroxyphenyl)BLAHone

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) 5.76 8.34 -10.95 2 4 0 67 447.284 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-bis(3-chloro-4-hydroxy-phenyl)BLAHone chloro-bis(3-chloro-4-hydroxy-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 700 0.28 Binding ≤ 10μM
TYSY-1-O Thymidylate Synthase (cluster #1 Of 1), Other Other 9600 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_LACCA P00469 Thymidylate Synthase, Lacca 700 0.28 Binding ≤ 1μM
TYSY_CRYNB P0CS13 Thymidylate Synthase, Crynb 9600 0.23 Binding ≤ 10μM
TYSY_LACCA P00469 Thymidylate Synthase, Lacca 700 0.28 Binding ≤ 10μM

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) 7.36 9.35 -11.02 2 4 0 67 471.723 2 ↓

Parameters Provided:

ring.id = 228357
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 = 228357 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=228357&filter.purchasability=annotated

Embed Link to Results