UCSF
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Analogs

23359522
23359522

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Popular Name: 3-phenyl-N-(2-piperazin-1-ylethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-amine 3-phenyl-N-(2-piperazin-1-ylethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACK1-1-E Tyrosine Kinase Non-receptor Protein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.25 Binding ≤ 10μM
JAK3-1-E Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.26 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 54 0.27 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 210 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACK1_HUMAN Q07912 Tyrosine Kinase Non-receptor Protein 2, Human 170 0.25 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 110 0.26 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 54 0.27 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 210 0.25 Binding ≤ 1μM
ACK1_HUMAN Q07912 Tyrosine Kinase Non-receptor Protein 2, Human 170 0.25 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 110 0.26 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 54 0.27 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 210 0.25 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) 4.61 10.99 -135.31 5 7 3 73 514.694 10 ↓
Hi High (pH 8-9.5) 4.61 9.94 -90.2 4 7 2 72 513.686 10 ↓
Hi High (pH 8-9.5) 4.61 7.39 -52.05 3 7 1 70 512.678 10 ↓

Parameters Provided:

ring.id = 139018
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 = 139018 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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