UCSF

ZINC26574988

Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 27 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) 4.76 12.27 -10.21 0 3 0 31 375.472 4
Lo Low (pH 4.5-6) 4.76 12.67 -34.93 1 3 1 32 376.48 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 860 0.31 Binding ≤ 10μM
MK12-1-E MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 860 0.31 Binding ≤ 10μM
MK13-1-E MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 860 0.31 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 860 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 860 0.31 Binding ≤ 1μM
MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 860 0.31 Binding ≤ 1μM
MK13_HUMAN O15264 MAP Kinase P38 Delta, Human 860 0.31 Binding ≤ 1μM
MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 860 0.31 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 860 0.31 Binding ≤ 10μM
MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 860 0.31 Binding ≤ 10μM
MK13_HUMAN O15264 MAP Kinase P38 Delta, Human 860 0.31 Binding ≤ 10μM
MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 860 0.31 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
VEGFA-VEGFR2 Pathway

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