UCSF

ZINC16052825

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2008 25 Yes

CAS Numbers: 356559-13-2 , 694433-59-5

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) 3.88 8.8 -12.12 1 5 0 60 335.407 3
Ref Reference (pH 7) 3.88 8.7 -10.01 1 5 0 60 335.407 3
Lo Low (pH 4.5-6) 3.88 9 -30.06 2 5 1 61 336.415 3
Lo Low (pH 4.5-6) 3.88 9.03 -30.13 2 5 1 61 336.415 3

Vendor Notes

Note Type Comments Provided By
Target TGF-beta/Smad Selleck Chemicals

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 594 0.35 Binding ≤ 10μM
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 54 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 594 0.35 Binding ≤ 1μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 54 0.41 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 594 0.35 Binding ≤ 10μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 54 0.41 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
Downregulation of TGF-beta receptor signaling
DSCAM interactions
ERK/MAPK targets
KSRP destabilizes mRNA
NOD1/2 Signaling Pathway
Oxidative Stress Induced Senescence
p38MAPK events
Platelet sensitization by LDL
SMAD2/3 MH2 Domain Mutants in Cancer
SMAD2/3 Phosphorylation Motif Mutants in Cancer
TGF-beta receptor signaling activates SMADs
TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition)
TGFBR1 KD Mutants in Cancer
TGFBR1 LBD Mutants in Cancer
TGFBR2 Kinase Domain Mutants in Cancer
VEGFA-VEGFR2 Pathway

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