UCSF

ZINC12365488

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2008 28 Yes

Popular Name: 4-[4-(1,3-benzodioxol-5-yl)-5-(2-pyridyl)-1H-imidazol-2-yl]benzonitrile 4-[4-(1,3-benzodioxol-5-yl)-5-(2…

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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) 3.89 9.8 -12.87 1 6 0 84 366.38 3 ↓
Mid Mid (pH 6-8) 3.89 0.87 -43.37 2 6 1 85 367.388 3 ↓
Mid Mid (pH 6-8) 3.89 9.91 -15.26 1 6 0 84 366.38 3 ↓
Lo Low (pH 4.5-6) 3.89 0.76 -39.78 2 6 1 85 367.388 3 ↓
Lo Low (pH 4.5-6) 3.89 0.97 -106.93 3 6 2 86 368.396 3 ↓
Lo Low (pH 4.5-6) 3.89 10.21 -42.7 2 6 1 85 367.388 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO2000061576A1 IBM Patent Data

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 2950 0.28 Binding ≤ 10μM
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 2950 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 2950 0.28 Binding ≤ 10μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 2950 0.28 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

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