UCSF

ZINC08536524

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 1st, 2006 24 Yes

Popular Name: 4-[5-(4-fluorophenyl)-2-(3-piperidyl)-1H-imidazol-4-yl]pyridine 4-[5-(4-fluorophenyl)-2-(3-piper…

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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) 2.06 -2.12 -53.47 3 4 1 58 323.395 3 ↓
Mid Mid (pH 6-8) 2.06 -1.98 -114.46 4 4 2 59 324.403 3 ↓
Lo Low (pH 4.5-6) 2.06 -2.01 -89.89 4 4 2 59 324.403 3 ↓
Lo Low (pH 4.5-6) 2.06 -1.87 -180.63 5 4 3 60 325.411 3 ↓

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 140 0.40 Binding ≤ 10μM
MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
MK12-1-E MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
MK13-1-E MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.41 Binding ≤ 10μM
MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 585 0.36 Functional ≤ 10μM
MK12-1-E MAP Kinase P38 Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 585 0.36 Functional ≤ 10μM
MK13-1-E MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 585 0.36 Functional ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 585 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 140 0.40 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 19 0.45 Binding ≤ 1μM
MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 19 0.45 Binding ≤ 1μM
MK13_HUMAN O15264 MAP Kinase P38 Delta, Human 19 0.45 Binding ≤ 1μM
MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 19 0.45 Binding ≤ 1μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 110 0.41 Binding ≤ 1μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 140 0.40 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 19 0.45 Binding ≤ 10μM
MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 19 0.45 Binding ≤ 10μM
MK13_HUMAN O15264 MAP Kinase P38 Delta, Human 19 0.45 Binding ≤ 10μM
MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 19 0.45 Binding ≤ 10μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 110 0.41 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 585 0.36 Functional ≤ 10μM
MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 585 0.36 Functional ≤ 10μM
MK13_HUMAN O15264 MAP Kinase P38 Delta, Human 585 0.36 Functional ≤ 10μM
MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 585 0.36 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
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% )