Details of the Probe

General Information of Probe

Probe ID
LDPC0169
Probe Name
Dasatinib-CA-4PAP
Probe Type
ABPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1433.482
Lipid-water partition coefficient (xlogp) 7.66824
Rotatable Bond Count (rotbonds) 50
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 25
Chemical Identifiers
Formula
C63H91Cl2N15O17S
Canonical SMILES
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)N(CCNC(=O)OCCOCCOCCNC(=O)OCC=CCOC(=O)NCCOCCOCCOC(=O)NCCOCCOCCOCCCCCCCl)Cc3ccc(N=[N+]=[N-])cc3)CC2)n1
InChI
InChI=1S/C63H91Cl2N15O17S/c1-48-10-9-11-52(65)57(48)75-58(82)53-45-71-59(98-53)74-54-44-55(73-49(2)72-54)79-24-22-78(23-25-79)47-56(81)80(46-50-12-14-51(15-13-50)76-77-66)21-17-67-60(83)96-42-40-92-38-34-89-29-18-68-61(84)94-27-7-8-28-95-62(85)69-19-30-90-35-39-93-41-43-97-63(86)70-20-31-88-33-37-91-36-32-87-26-6-4-3-5-16-64/h7-15,44-45H,3-6,16-43,46-47H2,1-2H3,(H,67,83)(H,68,84)(H,69,85)(H,70,86)(H,75,82)(H,71,72,73,74)/b8-7+
InChIKey
PCRZHGRLZQYFNC-BQYQJAHWSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

17 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Adenosine kinase (ADK) LDTP04689 9.79  LDD0270 
Amidophosphoribosyltransferase (PPAT) LDTP05480 6.00  LDD0270 
Complex I assembly factor ACAD9, mitochondrial (ACAD9) LDTP12048 4.44  LDD0270 
Epoxide hydrolase 1 (EPHX1) LDTP02175 10.57  LDD0270 
Ferrochelatase, mitochondrial (FECH) LDTP03198 15.00  LDD0270 
Lanosterol synthase (LSS) LDTP04183 5.39  LDD0270 
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (PKMYT1) LDTP10930 9.32  LDD0270 
Mitogen-activated protein kinase 14 (MAPK14) LDTP06547 17.07  LDD0270 
Oxidoreductase HTATIP2 (HTATIP2) LDTP11247 6.60  LDD0270 
Protoporphyrinogen oxidase (PPOX) LDTP04353 7.29  LDD0270 
Retinol dehydrogenase 14 (RDH14) LDTP12180 5.40  LDD0270 
Ribosomal protein S6 kinase alpha-3 (RPS6KA3) LDTP04471 7.00  LDD0270 
Sterol O-acyltransferase 1 (SOAT1) LDTP03769 4.17  LDD0270 
Threonylcarbamoyladenosine tRNA methylthiotransferase (CDKAL1) LDTP07227 4.15  LDD0270 
Tyrosine-protein kinase CSK (CSK) LDTP03944 16.06  LDD0270 
Tyrosine-protein kinase Lyn (LYN) LDTP02232 27.67  LDD0270 
Tyrosine-protein kinase Tec (TEC) LDTP03989 21.50  LDD0270 
------------------------------------------------------------------------------------
⏷ Show the Full List of 17 Enzyme
2 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Equilibrative nucleoside transporter 2 (SLC29A2) LDTP06144 9.25  LDD0270 
Integrin beta-1 (ITGB1) LDTP02122 7.40  LDD0270 
------------------------------------------------------------------------------------
1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Protein odr-4 homolog (ODR4) LDTP17214 4.00  LDD0270 
------------------------------------------------------------------------------------

Competitor(s) Related To This Probe

Competitor ID Name Concentration Cell-system Ref
 LDCM0097  Dasatinib 20 uM Human chronic myeloid leukemia cell lysate (K562) [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
LFQ
Competitor Name
Dasatinib
 Competitor Info 
Competitor Concentration
20 uM
In Vitro Experiment Model
Model Type
Cell lysate
Derived Tissue
Peripheral blood
Disease Model
Chronic myeloid leukemia [ICD-11:2A20]
Model Name
Human chronic myeloid leukemia cell lysate (K562)
Interaction Atlas ID
 LDD0270 
Download The Altas

References

1 Streamlined Target Deconvolution Approach Utilizing a Single Photoreactive Chloroalkane Capture Tag. ACS Chem Biol. 2021 Feb 19;16(2):404-413. doi: 10.1021/acschembio.0c00987. Epub 2021 Feb 5.