UCSF

ZINC58555045

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 41 No

Popular Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxy-phenyl]-2-[4-[[2-(methylamino)pyrimidin-4-yl]amino] N-[5-tert-butyl-3-(methanesulfon…

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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) 5.01 9.94 -52.08 3 11 -1 153 575.671 10 ↓
Mid Mid (pH 6-8) 5.01 10.35 -73.22 4 11 0 155 576.679 10 ↓
Lo Low (pH 4.5-6) 5.01 10.41 -46.03 5 11 1 153 577.687 10 ↓

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 21 0.26 Binding ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 8 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 21 0.26 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 21 0.26 Binding ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 8 0.28 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.