UCSF

ZINC66156777

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 30 Yes

Popular Name: 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidin 2-[2-(1,3-benzodioxol-5-yl)pyrim…

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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) 1.58 4.65 -73.24 4 8 1 106 404.45 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.29 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 260 0.31 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 980 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 4 0.39 Binding ≤ 1μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 4 0.39 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 260 0.31 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 910 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
activated TAK1 mediates p38 MAPK activation
Butyrate Response Factor 1 (BRF1) destabilizes mRNA
CREB phosphorylation
Oxidative Stress Induced Senescence
p38MAPK events
Regulation of HSF1-mediated heat shock response
Synthesis of Leukotrienes (LT) and Eoxins (EX)
Tristetraprolin (TTP) destabilizes mRNA
VEGFA-VEGFR2 Pathway

Rings

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

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