Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0017
Competitor Name
DFG-out-2
Synonyms
Kinase inhibitor, 5; BDBM93207
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 557.6
Lipid-water partition coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C31H26F3N5O2
IUPAC Name
N-[3-[2-[4-(2-aminoethoxy)anilino]quinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C3=CC4=CN=C(N=C4C=C3)NC5=CC=C(C=C5)OCCN
InChI
InChI=1S/C31H26F3N5O2/c1-19-5-7-25(37-29(40)21-3-2-4-23(16-21)31(32,33)34)17-27(19)20-6-12-28-22(15-20)18-36-30(39-28)38-24-8-10-26(11-9-24)41-14-13-35/h2-12,15-18H,13-14,35H2,1H3,(H,37,40)(H,36,38,39)
InChIKey
PVCFUSCWDDWVIQ-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
DFG-out-4
 Probe Info  		1 uM Human skin squamous cell carcinoma cell lysate (A431) [1]

Target(s) List of this Competitor

34 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Ephrin type-A receptor 2 (EPHA2) LDTP03474 5.00  LDD0075 
Ephrin type-B receptor 2 (EPHB2) LDTP03477 35.00  LDD0075 
Ephrin type-B receptor 3 (EPHB3) LDTP04629 0.00  LDD0075 
Ephrin type-B receptor 4 (EPHB4) LDTP04631 71.00  LDD0075 
Epidermal growth factor receptor (EGFR) LDTP01785 6.10  LDD0075 
Focal adhesion kinase 1 (PTK2) LDTP05453 37.00  LDD0075 
Hepatocyte growth factor-like protein (MST1) LDTP03375 4.60  LDD0075 
Mitogen-activated protein kinase 10 (MAPK10) LDTP04584 15.00  LDD0075 
Mitogen-activated protein kinase 8 (MAPK8) LDTP04075 6.30  LDD0075 
Mitogen-activated protein kinase kinase kinase kinase 4 (MAP4K4) LDTP01685 0.00  LDD0075 
Myosin light chain kinase, smooth muscle (MYLK) LDTP06459 9.20  LDD0075 
Peroxisomal multifunctional enzyme type 2 (HSD17B4) LDTP04440 0.00  LDD0075 
Pirin (PIR) LDTP00325 5.20  LDD0075 
Protein-tyrosine kinase 2-beta (PTK2B) LDTP06100 3.90  LDD0075 
Protein-tyrosine kinase 6 (PTK6) LDTP05996 0.00  LDD0075 
Proto-oncogene tyrosine-protein kinase Src (SRC) LDTP02638 0.00  LDD0075 
Ras-related protein Rab-1B (RAB1B) LDTP11733 4.30  LDD0075 
Ras-related protein Rab-33B (RAB33B) LDTP11686 4.30  LDD0075 
Receptor tyrosine-protein kinase erbB-4 (ERBB4) LDTP06353 11.00  LDD0075 
Receptor-interacting serine/threonine-protein kinase 1 (RIPK1) LDTP05917 11.00  LDD0075 
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (PDE6D) LDTP00907 0.00  LDD0075 
Serine/threonine-protein kinase 10 (STK10) LDTP01420 11.00  LDD0075 
Serine/threonine-protein kinase 24 (STK24) LDTP14240 2.40  LDD0075 
Serine/threonine-protein kinase 26 (STK26) LDTP13031 3.80  LDD0075 
Serine/threonine-protein kinase PAK 2 (PAK2) LDTP05776 2.30  LDD0075 
Short-chain dehydrogenase/reductase 3 (DHRS3) LDTP01349 20.30  LDD0075 
Signal peptidase complex subunit 2 (SPCS2) LDTP06270 4.80  LDD0075 
Spermidine synthase (SRM) LDTP03008 0.00  LDD0075 
STE20-like serine/threonine-protein kinase (SLK) LDTP11819 27.00  LDD0075 
TRAF2 and NCK-interacting protein kinase (TNIK) LDTP13446 3.20  LDD0075 
Tyrosine-protein kinase CSK (CSK) LDTP03944 8.80  LDD0075 
Tyrosine-protein kinase FRK (FRK) LDTP03992 0.00  LDD0075 
Tyrosine-protein kinase SYK (SYK) LDTP04048 0.00  LDD0075 
Ubiquitin-conjugating enzyme E2 Z (UBE2Z) LDTP12046 4.00  LDD0075 
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⏷ Show the Full List of 34 Enzyme
6 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
B-cell receptor-associated protein 31 (BCAP31) LDTP04426 4.60  LDD0075 
Importin-9 (IPO9) LDTP10663 5.10  LDD0075 
Translocator protein (TSPO) LDTP03546 21.10  LDD0075 
Transmembrane emp24 domain-containing protein 2 (TMED2) LDTP06365 4.90  LDD0075 
Transmembrane protein 139 (TMEM139) LDTP08479 0.00  LDD0075 
Transmembrane protein 41B (TMEM41B) LDTP06944 6.40  LDD0075 
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⏷ Show the Full List of 6 Transporter and channel
8 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
ADP-ribosylation factor-like protein 6-interacting protein 4 (ARL6IP4) LDTP07301 4.60  LDD0075 
Heterogeneous nuclear ribonucleoprotein M (HNRNPM) LDTP04500 5.00  LDD0075 
Perilipin-3 (PLIN3) LDTP01021 6.70  LDD0075 
Reticulon-3 (RTN3) LDTP01522 7.10  LDD0075 
Stress-induced-phosphoprotein 1 (STIP1) LDTP03619 12.50  LDD0075 
Transgelin-3 (TAGLN3) LDTP18533 6.00  LDD0075 
Tumor protein D52 (TPD52) LDTP04703 6.30  LDD0075 
Tumor protein D54 (TPD52L2) LDTP00759 7.90; 6.30  LDD0075 
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⏷ Show the Full List of 8 Other

Full Information of The Labelling Profiles of This Competitor

DFG-out-4
 Probe Info 
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 DFG-out-2
Competitor Concentration 10 uM
In Vitro Experiment Model Model Type
Cell lysate
Derived Tissue
Skin
Disease Model Skin squamous cell carcinoma [ICD-11:2C31]
Model Name Human skin squamous cell carcinoma cell lysate (A431)
Interaction Atlas ID  LDD0075  Download The Altas

References

1 Affinity-based probes based on type II kinase inhibitors. J Am Chem Soc. 2012 Nov 21;134(46):19017-25. doi: 10.1021/ja306035v. Epub 2012 Nov 6.