UCSF

ZINC13684176

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 27 Yes

Popular Name: 3-[6-[2-(2-pyridyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl]benzimidazol-1-yl]propan-1-ol 3-[6-[2-(2-pyridyl)-5,6-dihydro-…

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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) 2.36 8.46 -18.4 1 6 0 69 359.433 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MLTK-1-E Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 708 0.32 Binding ≤ 10μM
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 79 0.37 Binding ≤ 10μM
TGFR2-1-E TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 352 0.33 Binding ≤ 10μM
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 79 0.37 Functional ≤ 10μM
TGFR2-1-E TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 371 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MLTK_HUMAN Q9NYL2 Mixed Lineage Kinase 7, Human 708 0.32 Binding ≤ 1μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 79 0.37 Binding ≤ 1μM
TGFR2_HUMAN P37173 TGF-beta Receptor Type II, Human 352 0.33 Binding ≤ 1μM
MLTK_HUMAN Q9NYL2 Mixed Lineage Kinase 7, Human 708 0.32 Binding ≤ 10μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 79 0.37 Binding ≤ 10μM
TGFR2_HUMAN P37173 TGF-beta Receptor Type II, Human 352 0.33 Binding ≤ 10μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 371 0.33 Functional ≤ 10μM
TGFR2_HUMAN P37173 TGF-beta Receptor Type II, Human 371 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
TGFBR2 MSI Frameshift Mutants in Cancer

Rings

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

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