UCSF

ZINC13683103

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 27 Yes

Popular Name: (R)-(5-Amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl)(3-(2,3-dihydroxypropoxy)phenyl)methanone (R)-(5-Amino-1-(4-fluorophenyl)-…

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CAS Number: N/A

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) 1.57 3.06 -16.52 4 7 0 111 371.368 7 ↓

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 1200 0.31 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 760 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 1200 0.31 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 200 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
NOD1/2 Signaling Pathway
Oxidative Stress Induced Senescence
p38MAPK events
Platelet sensitization by LDL
VEGFA-VEGFR2 Pathway

Rings

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

No pre-computed analogs available. Try a structural similarity search.