UCSF

ZINC14976376

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 25 Yes

Popular Name: 4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-ol 4-(2-pyridin-2-yl-5,6-dihydro-4H…

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CAS Number: 476474-11-0

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) 2.92 6.2 -13.88 1 5 0 64 328.375 2 ↓
Hi High (pH 8-9.5) 2.92 6.97 -57.78 0 5 -1 67 327.367 2 ↓
Mid Mid (pH 6-8) 2.72 6.78 -35.9 2 5 1 67 329.383 2 ↓
Lo Low (pH 4.5-6) 2.92 6.46 -36.2 2 5 1 65 329.383 2 ↓
Lo Low (pH 4.5-6) 2.92 6.53 -32.93 2 5 1 65 329.383 2 ↓

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 160 0.38 Binding ≤ 10μM
Z80951-1-O NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other Other 420 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 160 0.38 Binding ≤ 1μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 160 0.38 Binding ≤ 10μM
Z80951 Z80951 NIH3T3 (Fibroblasts) 420 0.36 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% )