UCSF

ZINC13684447

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 31 Yes

Popular Name: 4-[3-(2-pyridyl)-1H-pyrazol-4-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine 4-[3-(2-pyridyl)-1H-pyrazol-4-yl…

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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) 3.66 11.39 -44.76 2 6 1 68 412.517 7 ↓
Hi High (pH 8-9.5) 3.66 8.96 -12.57 1 6 0 67 411.509 7 ↓
Lo Low (pH 4.5-6) 3.66 11.59 -78.42 3 6 2 69 413.525 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.33 Binding ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 50 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 40 0.33 Binding ≤ 1μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 40 0.33 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 50 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Downregulation of TGF-beta receptor signaling
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

Rings

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

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