UCSF
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Popular Name: 4-(6-fluoro-2-naphthyl)-3-[2-(tetrahydropyran-4-ylamino)-4-pyridyl]-1H-1,2,4-triazol-5-one 4-(6-fluoro-2-naphthyl)-3-[2-(te…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK08-1-E Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic Eukaryotes 740 0.29 Binding ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 190 0.31 Binding ≤ 10μM
MK10-2-E C-Jun N-terminal Kinase 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 70 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK08_HUMAN P45983 C-Jun N-terminal Kinase 1, Human 740 0.29 Binding ≤ 1μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 190 0.31 Binding ≤ 1μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 70 0.33 Binding ≤ 1μM
MK08_HUMAN P45983 C-Jun N-terminal Kinase 1, Human 740 0.29 Binding ≤ 10μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 190 0.31 Binding ≤ 10μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 70 0.33 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) 2.34 8.6 -10.28 2 7 0 85 405.433 4 ↓
Mid Mid (pH 6-8) 2.34 9.49 -42.13 3 7 1 86 406.441 3 ↓

Parameters Provided:

ring.id = 464171
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 = 464171 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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