UCSF

ZINC38427828

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 22nd, 2010 31 Yes

Popular Name: N-butyl-4-[5-(cyclopropylcarbamoyl)-2-methyl-anilino]-5-methyl-pyrrolo[2,1-f][1,2,4]triazine-6-carbo N-butyl-4-[5-(cyclopropylcarbamo…

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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) 3.58 10.61 -17.62 3 8 0 100 420.517 8 ↓

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 10 0.36 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 81 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 10 0.36 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 10 0.36 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 81 0.32 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

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