UCSF

ZINC13798202

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 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) 4.10 10.04 -8.93 1 3 0 42 297.361 3
Mid Mid (pH 6-8) 4.10 10.44 -30.14 2 3 1 43 298.369 3
Lo Low (pH 4.5-6) 4.10 10.33 -36.19 2 3 1 43 298.369 3
Lo Low (pH 4.5-6) 4.10 10.74 -86.61 3 3 2 44 299.377 3
Lo Low (pH 4.5-6) 4.10 10.57 -29.18 2 3 1 43 298.369 3

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5656644; US5916891; WO1995003297A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 130 0.42 Binding ≤ 10μM
MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.41 Binding ≤ 10μM
MK12-1-E MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 180 0.41 Binding ≤ 10μM
MK13-1-E MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.41 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 180 0.41 Binding ≤ 10μM
RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 380 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 130 0.42 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 180 0.41 Binding ≤ 1μM
MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 180 0.41 Binding ≤ 1μM
MK13_HUMAN O15264 MAP Kinase P38 Delta, Human 180 0.41 Binding ≤ 1μM
MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 180 0.41 Binding ≤ 1μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 380 0.39 Binding ≤ 1μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 130 0.42 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 180 0.41 Binding ≤ 10μM
MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 180 0.41 Binding ≤ 10μM
MK13_HUMAN O15264 MAP Kinase P38 Delta, Human 180 0.41 Binding ≤ 10μM
MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 180 0.41 Binding ≤ 10μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 380 0.39 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
CREB phosphorylation through the activation of Ras
DSCAM interactions
ERK/MAPK targets
FCERI mediated MAPK activation
GP1b-IX-V activation signalling
JNK (c-Jun kinases) phosphorylation and activation mediated by activated human
KSRP destabilizes mRNA
MEK activation
NOD1/2 Signaling Pathway
Oxidative Stress Induced Senescence
p38MAPK events
Platelet sensitization by LDL
RAF activation
RAF phosphorylates MEK
Rap1 signalling
Stimuli-sensing channels
VEGFA-VEGFR2 Pathway

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