UCSF

ZINC40874955

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 23 No

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

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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) 1.42 5.38 -58.7 2 5 0 73 312.324 4 ↓
Mid Mid (pH 6-8) 2.66 4.4 -38.83 3 5 1 76 312.324 4 ↓
Mid Mid (pH 6-8) 1.42 4.91 -8.98 1 5 0 71 311.316 4 ↓
Mid Mid (pH 6-8) 1.42 5.32 -62.61 2 5 0 73 312.324 4 ↓
Mid Mid (pH 6-8) 0.93 4.53 -15.15 1 5 0 75 311.316 3 ↓
Mid Mid (pH 6-8) 0.93 4.46 -18.28 1 5 0 75 311.316 3 ↓
Mid Mid (pH 6-8) 1.42 4.84 -10.31 1 5 0 71 311.316 4 ↓
Lo Low (pH 4.5-6) 3.29 2.87 -116.85 4 5 2 81 313.332 3 ↓

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 8200 0.31 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 8200 0.31 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% )