UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BMS-688521 BMS-688521

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.26 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) 4.55 14.04 -57.75 1 9 0 122 536.375 4 ↓
Mid Mid (pH 6-8) 4.55 13.64 -57.51 0 9 -1 121 535.367 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BMS-587101 BMS-587101

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAL-1-E Integrin Alpha-L (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.26 Binding ≤ 10μM
ITAL-1-E Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 21 0.29 Functional ≤ 10μM
ITB2-1-E Integrin Beta-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.29 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 280 0.25 Functional ≤ 10μM
Z80885-1-O BEND (Brain Endothelial Cells) (cluster #1 Of 1), Other Other 150 0.26 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 21 0.29 Functional ≤ 10μM
Z81338-1-O T-cells (cluster #1 Of 3), Other Other 21 0.29 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) 4.97 11.58 -55.4 0 8 -1 108 554.435 5 ↓

Parameters Provided:

annotation.name = ITAL_MOUSE
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ITAL\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=ITAL_MOUSE&filter.purchasability=purchasable

Embed Link to Results