UCSF

ZINC49538486

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2010 23 No

Popular Name: 3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]-4-(4-pyridylamino)cyclobut-3-ene-1,2-dione 3-[[(1S)-1-(3-hydroxyphenyl)ethy…

Find On: PubMed — Wikipedia — Google

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) 0.75 2.4 -63.46 3 6 0 93 310.333 4 ↓
Mid Mid (pH 6-8) 0.75 1.93 -10.58 2 6 0 92 309.325 4 ↓
Mid Mid (pH 6-8) 0.75 2.45 -62.46 3 6 0 93 310.333 4 ↓
Mid Mid (pH 6-8) 0.26 1.54 -17.61 2 6 0 95 309.325 3 ↓
Mid Mid (pH 6-8) 0.26 1.6 -17.4 2 6 0 95 309.325 3 ↓
Mid Mid (pH 6-8) 0.75 1.99 -10.16 2 6 0 92 309.325 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 380 0.39 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 380 0.39 Binding ≤ 1μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 380 0.39 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.