UCSF

ZINC03816998

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 23 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) 5.90 9.59 -7.6 2 3 0 41 319.795 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK08-1-E Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic Eukaryotes 5350 0.32 Binding ≤ 10μM
MK10-2-E C-Jun N-terminal Kinase 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 30 0.46 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.47 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 30 0.46 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 18 0.47 Binding ≤ 1μM
MK08_HUMAN P45983 C-Jun N-terminal Kinase 1, Human 5350 0.32 Binding ≤ 10μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 30 0.46 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 18 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
activated TAK1 mediates p38 MAPK activation
Activation of BIM and translocation to mitochondria
Activation of BMF and translocation to mitochondria
Activation of PPARGC1A (PGC-1alpha) by phosphorylation
Activation of the AP-1 family of transcription factors
ADP signalling through P2Y purinoceptor 1
CDO in myogenesis
DSCAM interactions
ERK/MAPK targets
FCERI mediated MAPK activation
JNK (c-Jun kinases) phosphorylation and activation mediated by activated human
KSRP destabilizes mRNA
NOD1/2 Signaling Pathway
NRAGE signals death through JNK
NRIF signals cell death from the nucleus
Oxidative Stress Induced Senescence
p38MAPK events
Platelet sensitization by LDL
VEGFA-VEGFR2 Pathway

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