UCSF

ZINC49552081

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2010 30 No

Popular Name: 3-[[2-(3-methoxyphenyl)-4-pyridyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione 3-[[2-(3-methoxyphenyl)-4-pyridy…

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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) 3.18 8.13 -54.88 2 6 0 82 400.458 6 ↓
Mid Mid (pH 6-8) 3.18 7.78 -12.56 1 6 0 81 399.45 6 ↓
Mid Mid (pH 6-8) 3.18 8.07 -56.03 2 6 0 82 400.458 6 ↓
Mid Mid (pH 6-8) 2.69 7.22 -14.76 1 6 0 84 399.45 5 ↓
Mid Mid (pH 6-8) 2.69 7.1 -16.91 1 6 0 84 399.45 5 ↓
Mid Mid (pH 6-8) 3.18 7.71 -13.01 1 6 0 81 399.45 6 ↓

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 3700 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 3700 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

Rings

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

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