UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[2-(2,2-diphenylethylsulfanyl)ethyl]benzofuran-7-yl]oxyacetic 2-[3-[2-(2,2-diphenylethylsulfan…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PI2R-1-E Prostanoid IP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.32 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3100 0.25 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 730 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 80 0.32 Binding ≤ 1μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 80 0.32 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 3100 0.25 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 510 0.28 Functional ≤ 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) 5.34 15.3 -54.26 0 4 -1 63 431.533 10 ↓

Parameters Provided:

ring.id = 150439
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 = 150439 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=150439&filter.purchasability=annotated

Embed Link to Results