UCSF

ZINC49538491

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2010 29 No

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

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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) 1.27 8.38 -16.78 2 8 0 112 386.415 5 ↓
Hi High (pH 8-9.5) 1.27 7.91 -13.81 1 8 0 111 385.407 5 ↓
Hi High (pH 8-9.5) 1.27 8.02 -12.75 1 8 0 111 385.407 5 ↓
Mid Mid (pH 6-8) 1.27 9.3 -46.06 3 8 0 114 387.423 5 ↓
Mid Mid (pH 6-8) 1.76 8.79 -59.44 3 8 0 110 387.423 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 2300 0.27 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 2300 0.27 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.