UCSF

ZINC23360656

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 34 Yes

Popular Name: 7-[2-(4-methylpiperazin-1-yl)ethoxy]-4-[2-(2-pyridyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl]quin 7-[2-(4-methylpiperazin-1-yl)eth…

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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) 3.38 10.31 -45.89 1 7 1 61 455.586 6 ↓
Mid Mid (pH 6-8) 3.38 10.23 -45.28 1 7 1 61 455.586 6 ↓
Mid Mid (pH 6-8) 3.38 7.84 -15.09 0 7 0 59 454.578 6 ↓
Lo Low (pH 4.5-6) 3.38 10.72 -82.34 2 7 2 62 456.594 6 ↓

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 100 0.29 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 919 0.25 Functional ≤ 10μM
Z80951-1-O NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other Other 54 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 100 0.29 Binding ≤ 1μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 100 0.29 Binding ≤ 10μM
Z50594 Z50594 Mus Musculus 919 0.25 Functional ≤ 10μM
Z80951 Z80951 NIH3T3 (Fibroblasts) 54 0.30 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.