UCSF

ZINC00579472

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 24 Yes

CAS Numbers: 202409-33-4 , [202409-33-4]

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) 3.01 6.23 -12.54 0 4 0 60 358.85 3

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.28e-03 g/l DrugBank-approved

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 530 0.37 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 810 0.36 Binding ≤ 10μM
Z102213-1-O Blood (cluster #1 Of 2), Other Other 1100 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 347 0.38 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 530 0.37 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 1100 0.35 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 530 0.37 Binding ≤ 10μM
Z102213 Z102213 Blood 1100 0.35 Functional ≤ 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
Nicotinamide salvaging
NOD1/2 Signaling Pathway
Oxidative Stress Induced Senescence
p38MAPK events
Platelet sensitization by LDL
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)
VEGFA-VEGFR2 Pathway

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