UCSF

ZINC13684443

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 29 Yes

Popular Name: N,N-dimethyl-2-[4-[4-[3-(2-pyridyl)-1H-pyrazol-4-yl]-2-pyridyl]phenoxy]ethanamine N,N-dimethyl-2-[4-[4-[3-(2-pyrid…

Find On: PubMed — Wikipedia — Google

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) 3.26 10.38 -45.12 2 6 1 68 386.479 7 ↓
Hi High (pH 8-9.5) 3.26 7.79 -12.47 1 6 0 67 385.471 7 ↓
Lo Low (pH 4.5-6) 3.26 10.57 -78.38 3 6 2 69 387.487 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TGFB1-1-E Transforming Growth Factor Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.37 Binding ≤ 10μM
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.38 Binding ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 14 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 15 0.38 Binding ≤ 1μM
TGFB1_HUMAN P01137 Transforming Growth Factor Beta-1, Human 19 0.37 Binding ≤ 1μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 15 0.38 Binding ≤ 10μM
TGFB1_HUMAN P01137 Transforming Growth Factor Beta-1, Human 19 0.37 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 14 0.38 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Downregulation of TGF-beta receptor signaling
ECM proteoglycans
Influenza Virus Induced Apoptosis
Molecules associated with elastic fibres
Platelet degranulation
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

Rings

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

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