UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1494112
1494112

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-eno 1-[3-[4-(2,5-dioxabicyclo[4.4.0]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ICAM1-1-E Intercellular Adhesion Molecule-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.31 Functional ≤ 10μM
ITAL-1-E Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.31 Functional ≤ 10μM
ITB2-1-E Integrin Beta-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.31 Functional ≤ 10μM
Z80185-1-O JY (EBV-transformed B-lymphoblastoid Cells) (cluster #1 Of 1), Other Other 140 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITB2_HUMAN P05107 Integrin Beta-2, Human 25 0.31 Functional ≤ 10μM
ICAM1_HUMAN P05362 Intercellular Adhesion Molecule-1, Human 25 0.31 Functional ≤ 10μM
Z80185 Z80185 JY (EBV-transformed B-lymphoblastoid Cells) 140 0.28 Functional ≤ 10μM
ITAL_HUMAN P20701 Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human 25 0.31 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) 4.33 1.61 -46.86 0 6 -1 78 492.495 6 ↓

Parameters Provided:

ring.id = 245886
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 = 245886 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=245886&filter.purchasability=annotated

Embed Link to Results