UCSF

ZINC49567441

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2010 32 No

Popular Name: 3-[[4-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-pyridyl]amino]benzamide 3-[[4-[[3,4-dioxo-2-[[(1R)-1-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) 2.38 5.22 -62.26 5 8 0 128 428.472 7 ↓
Hi High (pH 8-9.5) 1.89 4.74 -20.46 4 8 0 130 427.464 6 ↓
Hi High (pH 8-9.5) 1.89 4.85 -19.76 4 8 0 130 427.464 6 ↓
Mid Mid (pH 6-8) 1.89 5.66 -51.77 5 8 0 131 428.472 6 ↓
Mid Mid (pH 6-8) 2.38 5.16 -64.56 5 8 0 128 428.472 7 ↓
Mid Mid (pH 6-8) 1.89 5.78 -49.15 5 8 0 131 428.472 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 2400 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 2400 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.