Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0168
Competitor Name
Crenolanib
Synonyms
SCHEMBL22560643
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 442.6
Lipid-water partition coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C27H30N4O2
IUPAC Name
1-[7-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]naphthalen-1-yl]piperidin-4-amine
Canonical SMILES
CC1(COC1)COC2=CC3=C(C=C2)N(C=N3)C4=CC5=C(C=CC=C5N6CCC(CC6)N)C=C4
InChI
InChI=1S/C27H30N4O2/c1-27(15-32-16-27)17-33-22-7-8-26-24(14-22)29-18-31(26)21-6-5-19-3-2-4-25(23(19)13-21)30-11-9-20(28)10-12-30/h2-8,13-14,18,20H,9-12,15-17,28H2,1H3
InChIKey
XWHGVPOHJVQVQV-UHFFFAOYSA-N

The Competitor Interaction Atlas

Probe(s) Related This Competitor

PAL-AfBPP Probe
Click To Hide/Show 1 Probe Related to This Competitor
Probe Name Structure Concentration Cell-system Ref
CR-1
 Probe Info  		1 uM Human lung squamous cell carcinoma cells (NCI-H1703) [1]

Target(s) List of this Competitor

8 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Citrate synthase, mitochondrial (CS) LDTP01205 3.35  LDD0429 
Mitogen-activated protein kinase 1 (MAPK1) LDTP03445 3.49  LDD0429 
Peptidyl-prolyl cis-trans isomerase FKBP1A (FKBP1A) LDTP05029 3.54  LDD0429 
Proteasome subunit alpha type-6 (PSMA6) LDTP04884 4.49  LDD0429 
Protein disulfide-isomerase A4 (PDIA4) LDTP02677 2.60  LDD0429 
Pyrroline-5-carboxylate reductase 2 (PYCR2) LDTP10159 3.05  LDD0429 
Serine hydroxymethyltransferase, mitochondrial (SHMT2) LDTP03689 3.24  LDD0429 
Ubiquitin carboxyl-terminal hydrolase isozyme L3 (UCHL3) LDTP02783 3.74  LDD0430 
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⏷ Show the Full List of 8 Enzyme
2 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
14-3-3 protein theta (YWHAQ) LDTP03385 3.01  LDD0429 
AP-2 complex subunit alpha-2 (AP2A2) LDTP01477 3.19  LDD0429 
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10 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
10 kDa heat shock protein, mitochondrial (HSPE1) LDTP04931 2.88  LDD0430 
Cell cycle and apoptosis regulator protein 2 (CCAR2) LDTP08760 3.24  LDD0429 
Chromatin target of PRMT1 protein (CHTOP) LDTP14014 3.12  LDD0430 
Cofilin-1 (CFL1) LDTP03244 2.58  LDD0429 
EF-hand domain-containing protein D2 (EFHD2) LDTP15701 2.53  LDD0430 
HIG1 domain family member 1A, mitochondrial (HIGD1A) LDTP13797 3.15  LDD0429 
Histone H1.2 (H1-2) LDTP02845 3.03  LDD0429 
Large ribosomal subunit protein eL28 (RPL28) LDTP04108 3.20  LDD0429 
LIM domain-containing protein 2 (LIMD2) LDTP11179 2.76  LDD0430 
Moesin (MSN) LDTP03346 4.56  LDD0429 
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⏷ Show the Full List of 10 Other

Full Information of The Labelling Profiles of This Competitor

Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 1 uM
Quantitative Method SILAC
Competitor Name Crenolanib
Competitor Concentration 10 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Lung
Disease Model Lung squamous cell carcinoma [ICD-11:2C25]
Model Name Human lung squamous cell carcinoma cells (NCI-H1703)
Interaction Atlas ID  LDD0429  Download The Altas
  
Experiment 2 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 1 uM
Quantitative Method SILAC
Competitor Name Crenolanib
Competitor Concentration 10 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model Acute monocytic leukemia [ICD-11:2A60]
Model Name Human acute monocytic leukemia cells (MV4-11)
Interaction Atlas ID  LDD0430  Download The Altas

References

1 Crenolanib-Derived Probes Suitable for Cell- and Tissue-Based Protein Profiling and Single-Cell Imaging. Chembiochem. 2019 Jul 15;20(14):1783-1788. doi: 10.1002/cbic.201900067. Epub 2019 Jul 3.