UCSF

ZINC13679358

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 23 No

Popular Name: 4-[(4-bromo-2-fluoro-phenyl)amino]-5-fluoro-N-methoxy-1-methyl-6-oxo-pyridine-3-carboxamide 4-[(4-bromo-2-fluoro-phenyl)amin…

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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) 2.66 5.66 -22.39 2 6 0 72 388.168 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MP2K1-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 43 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 43 0.45 Binding ≤ 1μM
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 43 0.45 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ERK1 activation
Interleukin-1 signaling
MEK activation
RAF phosphorylates MEK
Signal transduction by L1
Signaling by FGFR
Uptake and function of anthrax toxins

Rings

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

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