UCSF

ZINC71329458

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 4th, 2011 23 Yes

Popular Name: 4-methyl-N-[2-oxo-5-(4-pyridyl)-1H-pyridin-3-yl]benzamide 4-methyl-N-[2-oxo-5-(4-pyridyl)-…

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Download: MOL2 SDF SMILES Flexibase

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) 2.31 6.86 -20.57 2 5 0 75 305.337 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITK-1-E Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITK_HUMAN Q08881 Tyrosine-protein Kinase ITK/TSK, Human 1200 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
FCERI mediated Ca+2 mobilization
Generation of second messenger molecules

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.