UCSF
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Popular Name: (E)-3-(4-fluoro-3-nitro-phenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-[4-[4-(2-hydroxyethyl)piperazin (E)-3-(4-fluoro-3-nitro-phenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A1Z199-1-E BCR/ABL P210 Fusion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.22 Binding ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 500 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A1Z199_HUMAN A1Z199 BCR/ABL P210 Fusion Protein, Human 500 0.22 Binding ≤ 1μM
A1Z199_HUMAN A1Z199 BCR/ABL P210 Fusion Protein, Human 500 0.22 Binding ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 500 0.22 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) 4.10 11.52 -18.74 1 8 0 107 567.614 10 ↓
Lo Low (pH 4.5-6) 4.10 13.9 -53.95 2 8 1 108 568.622 10 ↓

Parameters Provided:

ring.id = 364980
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 = 364980 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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