UCSF

ZINC13684484

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 32 Yes

Popular Name: 4-(4-(3-(Pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)-N-(tetrahydro-2H-pyran-4-yl)benzamide 4-(4-(3-(Pyridin-2-yl)-1H-pyrazo…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 452342-67-5 , [452342-67-5]

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) 2.74 8.04 -17.99 2 7 0 93 425.492 5 ↓
Ref Reference (pH 7) 2.74 8.04 -14.3 2 7 0 93 425.492 5 ↓
Lo Low (pH 4.5-6) 2.74 8.24 -41.61 3 7 1 94 426.5 5 ↓

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 7280 0.22 Binding ≤ 10μM
TGFB1-1-E Transforming Growth Factor Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 446 0.28 Binding ≤ 10μM
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.34 Binding ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 93 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 18 0.34 Binding ≤ 1μM
TGFB1_HUMAN P01137 Transforming Growth Factor Beta-1, Human 446 0.28 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 7280 0.22 Binding ≤ 10μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 18 0.34 Binding ≤ 10μM
TGFB1_HUMAN P01137 Transforming Growth Factor Beta-1, Human 446 0.28 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 93 0.31 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
Downregulation of TGF-beta receptor signaling
DSCAM interactions
ECM proteoglycans
ERK/MAPK targets
Influenza Virus Induced Apoptosis
KSRP destabilizes mRNA
Molecules associated with elastic fibres
NOD1/2 Signaling Pathway
Oxidative Stress Induced Senescence
p38MAPK events
Platelet degranulation
Platelet sensitization by LDL
SMAD2/3 MH2 Domain Mutants in Cancer
SMAD2/3 Phosphorylation Motif Mutants in Cancer
Syndecan interactions
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
TGFBR2 MSI Frameshift Mutants in Cancer
Transcriptional regulation of white adipocyte differentiation
VEGFA-VEGFR2 Pathway

Rings

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

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