UCSF

ZINC58563804

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 35 Yes

Popular Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]urea 1-[4-chloro-3-(trifluoromethyl)p…

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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) 6.01 12.43 -13.73 3 7 0 92 498.896 6 ↓
Lo Low (pH 4.5-6) 6.01 12.9 -45.84 4 7 1 93 499.904 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.27 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 18.4 0.31 Binding ≤ 1μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 180.1 0.27 Binding ≤ 1μM
ABL1_MOUSE P00520 Tyrosine-protein Kinase ABL, Mouse 1 0.36 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 18.4 0.31 Binding ≤ 10μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 180.1 0.27 Binding ≤ 10μM
ABL1_MOUSE P00520 Tyrosine-protein Kinase ABL, Mouse 1 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
activated TAK1 mediates p38 MAPK activation
Activation of PPARGC1A (PGC-1alpha) by phosphorylation
Activation of the AP-1 family of transcription factors
ADP signalling through P2Y purinoceptor 1
ARMS-mediated activation
CDO in myogenesis
CREB phosphorylation through the activation of Ras
DSCAM interactions
ERK/MAPK targets
Factors involved in megakaryocyte development and platelet production
Frs2-mediated activation
KSRP destabilizes mRNA
NOD1/2 Signaling Pathway
Oxidative Stress Induced Senescence
p38MAPK events
Platelet sensitization by LDL
Regulation of actin dynamics for phagocytic cup formation
Role of Abl in Robo-Slit signaling
Signalling to p38 via RIT and RIN
Spry regulation of FGF signaling
VEGFA-VEGFR2 Pathway

Rings

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

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