UCSF

ZINC13684476

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 30 Yes

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

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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) 2.54 9.6 -16.94 1 6 0 75 395.466 4 ↓
Lo Low (pH 4.5-6) 2.54 9.8 -45.03 2 6 1 76 396.474 4 ↓

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 110 0.32 Binding ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 539 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 110 0.32 Binding ≤ 1μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 110 0.32 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 539 0.29 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% )