UCSF

ZINC26830334

Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2009 39 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) 5.17 10.58 -15.95 2 9 0 94 528.657 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.32 Binding ≤ 10μM
TNFA-1-E TNF-alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 1.1 0.32 Binding ≤ 1μM
MK14_MOUSE P47811 MAP Kinase P38 Alpha, Mouse 0.18 0.35 Binding ≤ 1μM
TNFA_HUMAN P01375 TNF-alpha, Human 19 0.28 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 1.1 0.32 Binding ≤ 10μM
MK14_MOUSE P47811 MAP Kinase P38 Alpha, Mouse 0.18 0.35 Binding ≤ 10μM
TNFA_HUMAN P01375 TNF-alpha, Human 19 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
activated TAK1 mediates p38 MAPK activation
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
KSRP destabilizes mRNA
NOD1/2 Signaling Pathway
Oxidative Stress Induced Senescence
p38MAPK events
Platelet sensitization by LDL
TNF signaling
Transcriptional regulation of white adipocyte differentiation
VEGFA-VEGFR2 Pathway

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