UCSF

ZINC66138240

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 23 Yes

Popular Name: 5-(2-fluoro-4-iodo-anilino)-3,8-dimethyl-pyrido[2,3-d]pyrimidine-4,7-dione 5-(2-fluoro-4-iodo-anilino)-3,8-…

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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) 2.98 8.6 -15.13 1 6 0 69 426.189 2 ↓

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 26 0.46 Binding ≤ 10μM
Z103203-2-O A375 (cluster #2 Of 3), Other Other 86 0.43 Functional ≤ 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 26 0.46 Binding ≤ 1μM
MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 26 0.46 Binding ≤ 10μM
Z103203 Z103203 A375 86 0.43 Functional ≤ 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.