UCSF

ZINC53064461

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2010 30 Yes

Popular Name: N-[4-(4-methylpiperazin-1-yl)phenyl]-6-phenyl-quinolin-4-amine N-[4-(4-methylpiperazin-1-yl)phe…

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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) 5.93 13.37 -79.05 3 4 2 34 396.538 4 ↓
Hi High (pH 8-9.5) 5.93 10.57 -8.11 1 4 0 31 394.522 4 ↓
Mid Mid (pH 6-8) 5.93 11.01 -31.59 2 4 1 33 395.53 4 ↓

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 5200 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 5200 0.25 Binding ≤ 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

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