UCSF

ZINC28712144

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 6th, 2009 24 No

Popular Name: (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide (5S)-4,5-difluoro-6-[(2-fluoro-4…

Find On: PubMed — Wikipedia — Google

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) 2.89 3.89 -57.66 1 5 -1 77 451.162 5 ↓
Ref Reference (pH 7) 2.89 3.84 -58.71 1 5 -1 77 451.162 5 ↓
Mid Mid (pH 6-8) 2.70 5.67 -12.93 2 5 0 71 452.17 5 ↓
Mid Mid (pH 6-8) 2.70 4.69 -12.76 2 5 0 71 452.17 5 ↓
Mid Mid (pH 6-8) 2.70 4.59 -11.86 2 5 0 71 452.17 5 ↓
Mid Mid (pH 6-8) 2.70 5.6 -13.33 2 5 0 71 452.17 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.56e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MP2K1-2-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.51 Functional ≤ 10μM
MP2K2-2-E Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.51 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 1.2 0.52 Functional ≤ 10μM
MP2K2_HUMAN P36507 Dual Specificity Mitogen-activated Protein Kinase Kinase 2, Human 1.2 0.52 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ERK1 activation
ERK2 activation
Interleukin-1 signaling
MEK activation
RAF phosphorylates MEK
Signal transduction by L1
Signaling by FGFR
Uptake and function of anthrax toxins

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