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5068247
5068247
12622932
12622932
33746102
33746102
38144903
38144903
3927317
3927317

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Popular Name: 3-(4-hydroxy-3-methoxy-phenyl)-2-(2-pyridyl)prop-2-enenitrile 3-(4-hydroxy-3-methoxy-phenyl)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.42 Functional ≤ 10μM
IGF1R-1-E Insulin-like Growth Factor I Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.41 Functional ≤ 10μM
MPRI-1-E Insulin-like Growth Factor II Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.40 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 700 0.45 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 60 0.53 Functional ≤ 10μM
Z80475-3-O SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other Other 500 0.46 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 2600 0.41 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 6000 0.38 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) 1.95 0.68 -9.74 1 4 0 66 252.273 3 ↓

Parameters Provided:

annotation.name = MPRI_HUMAN
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 'MPRI\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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