UCSF

ZINC49067207

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 20 Yes

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) 3.90 8.62 -30.14 1 2 1 23 286.782 2
Hi High (pH 8-9.5) 3.90 7.71 -6.15 0 2 0 22 285.774 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1995 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 1995.26231 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of the AP-1 family of transcription factors
FCERI mediated MAPK activation
JNK (c-Jun kinases) phosphorylation and activation mediated by activated human
Oxidative Stress Induced Senescence

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

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