Details of the Probe

General Information of Probe

Probe ID
LDPC0065
Probe Name
DFG-out-3
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 734.7
Lipid-water partition coefficient (xlogp) 6.7
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C38H33F3N10O3
IUPAC Name
N-[3-[[3-[4-[4-[2-(hex-5-ynoylamino)ethoxy]anilino]-1,3,5-triazin-2-yl]pyridin-2-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide
Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C3(N=N3)C(F)(F)F)NC4=C(C=CC=N4)C5=NC(=NC=N5)NC6=CC=C(C=C6)OCCNC(=O)CCCC#C
InChI
InChI=1S/C38H33F3N10O3/c1-3-4-5-11-32(52)42-19-20-54-29-16-14-27(15-17-29)47-36-45-23-44-34(49-36)30-10-7-18-43-33(30)48-31-22-28(13-12-24(31)2)46-35(53)25-8-6-9-26(21-25)37(50-51-37)38(39,40)41/h1,6-10,12-18,21-23H,4-5,11,19-20H2,2H3,(H,42,52)(H,43,48)(H,46,53)(H,44,45,47,49)
InChIKey
UEEDKNLDAWPXRJ-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

26 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Atypical kinase COQ8B, mitochondrial (COQ8B) LDTP10201 2.70  LDD0076 
Bifunctional epoxide hydrolase 2 (EPHX2) LDTP03692 2.00  LDD0074 
Cyclin-dependent kinase 1 (CDK1) LDTP02149 2.10  LDD0074 
Cyclin-G-associated kinase (GAK) LDTP00497 3.50  LDD0076 
Ephrin type-A receptor 2 (EPHA2) LDTP03474 15.00  LDD0074 
Ephrin type-B receptor 2 (EPHB2) LDTP03477 15.00  LDD0074 
Ephrin type-B receptor 3 (EPHB3) LDTP04629 32.00  LDD0076 
Ephrin type-B receptor 4 (EPHB4) LDTP04631 35.00  LDD0074 
Focal adhesion kinase 1 (PTK2) LDTP05453 2.50  LDD0074 
Glycogen synthase kinase-3 beta (GSK3B) LDTP04319 3.60  LDD0074 
Leucine--tRNA ligase, cytoplasmic (LARS1) LDTP13056 4.30  LDD0074 
Mitogen-activated protein kinase 1 (MAPK1) LDTP03445 19.00  LDD0074 
Mitogen-activated protein kinase 10 (MAPK10) LDTP04584 2.50  LDD0074 
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (PIP4K2C) LDTP09355 3.90  LDD0074 
Protein-tyrosine kinase 2-beta (PTK2B) LDTP06100 2.70  LDD0074 
Protein-tyrosine kinase 6 (PTK6) LDTP05996 7.70  LDD0074 
Proto-oncogene tyrosine-protein kinase Src (SRC) LDTP02638 14.00  LDD0074 
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (PDE6D) LDTP00907 10.50  LDD0074 
Serine/threonine-protein kinase 10 (STK10) LDTP01420 2.70  LDD0074 
Serine/threonine-protein kinase TAO1 (TAOK1) LDTP07975 2.00  LDD0074 
Spermidine synthase (SRM) LDTP03008 9.90  LDD0074 
Sterol-4-alpha-carboxylate 3-dehydrogenase, decarboxylating (NSDHL) LDTP06455 2.40  LDD0074 
Tyrosine-protein kinase CSK (CSK) LDTP03944 2.00  LDD0074 
Tyrosine-protein kinase FRK (FRK) LDTP03992 100.00  LDD0074 
Tyrosine-protein kinase Yes (YES1) LDTP02231 5.50  LDD0076 
UDP-glucuronosyltransferase 1A10 (UGT1A10) LDTP12148 4.00  LDD0074 
------------------------------------------------------------------------------------
⏷ Show the Full List of 26 Enzyme
1 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Ubiquilin-4 (UBQLN4) LDTP12533 2.10  LDD0074 
------------------------------------------------------------------------------------
4 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Coatomer subunit gamma-2 (COPG2) LDTP13110 7.90  LDD0074 
Leukocyte elastase inhibitor (SERPINB1) LDTP03557 2.50  LDD0074 
Putative peripheral benzodiazepine receptor-related protein (TSPO) LDTP16716 2.10  LDD0074 
Tubulin-specific chaperone D (TBCD) LDTP11212 4.90  LDD0074 
------------------------------------------------------------------------------------

Competitor(s) Related To This Probe

Competitor ID Name Concentration Cell-system Ref
 LDCM0016  Ranjitkar_cp1 10 uM Human skin squamous cell carcinoma cell lysate (A431) [1]

Full Information of The Labelling Profiles of This Probe

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
Ranjitkar_cp1
 Competitor Info 
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
 LDD0074 
Download The Altas
  
Experiment 2 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
1 uM
Quantitative Method
SILAC
Competitor Name
Ranjitkar_cp1
 Competitor Info 
Competitor Concentration
10 uM
In Vitro Experiment Model
Model Type
Living cell
Derived Tissue
Skin
Disease Model
Skin squamous cell carcinoma [ICD-11:2C31]
Model Name
Human skin squamous cell carcinoma cells (A431)
Interaction Atlas ID
 LDD0076 
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.