Details of the Probe

General Information of Probe

Probe ID
LDPC0219
Probe Name
Probe 12
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 531.665
Lipid-water partition coefficient (xlogp) 4.174
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C28H37N9O2
Canonical SMILES
C#CCCC1(CCC(=O)NCc2ccc(CNc3nc(NC(CC)CO)nc4c3ncn4C(C)C)cc2)N=N1
InChI
InChI=1S/C28H37N9O2/c1-5-7-13-28(35-36-28)14-12-23(39)29-15-20-8-10-21(11-9-20)16-30-25-24-26(37(18-31-24)19(3)4)34-27(33-25)32-22(6-2)17-38/h1,8-11,18-19,22,38H,6-7,12-17H2,2-4H3,(H,29,39)(H2,30,32,33,34)/t22-/m1/s1
InChIKey
SKMHZEZIQYAMGV-JOCHJYFZSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

18 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Atypical kinase COQ8A, mitochondrial (COQ8A) LDTP09285 N.A.  LDD0420 
Calcium/calmodulin-dependent protein kinase kinase 2 (CAMKK2) LDTP10779 N.A.  LDD0420 
Calcium/calmodulin-dependent protein kinase type 1 (CAMK1) LDTP06023 N.A.  LDD0420 
Calcium/calmodulin-dependent protein kinase type II subunit gamma (CAMK2G) LDTP05920 N.A.  LDD0420 
Cyclin-dependent kinase 12 (CDK12) LDTP12852 N.A.  LDD0420 
Cyclin-dependent kinase 2 (CDK2) LDTP03299 N.A.  LDD0420 
Cyclin-dependent kinase 5 (CDK5) LDTP05245 N.A.  LDD0420 
Cyclin-dependent kinase 7 (CDK7) LDTP04379 N.A.  LDD0420 
Cyclin-dependent kinase 9 (CDK9) LDTP04384 N.A.  LDD0420 
Cyclin-G-associated kinase (GAK) LDTP00497 N.A.  LDD0420 
Dual specificity tyrosine-phosphorylation-regulated kinase 1A (DYRK1A) LDTP05953 N.A.  LDD0420 
Mitogen-activated protein kinase 1 (MAPK1) LDTP03445 N.A.  LDD0420 
NAD(P) transhydrogenase, mitochondrial (NNT) LDTP05862 N.A.  LDD0420 
Phosphatidylserine lipase ABHD16A (ABHD16A) LDTP01704 N.A.  LDD0420 
Protein-tyrosine kinase 2-beta (PTK2B) LDTP06100 N.A.  LDD0420 
Ribosomal protein S6 kinase alpha-1 (RPS6KA1) LDTP06384 N.A.  LDD0420 
Serine/threonine-protein kinase OSR1 (OXSR1) LDTP01664 N.A.  LDD0420 
SRSF protein kinase 1 (SRPK1) LDTP10809 N.A.  LDD0420 
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⏷ Show the Full List of 18 Enzyme
1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Prefoldin subunit 5 (PFDN5) LDTP10873 N.A.  LDD0420 
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Competitor(s) Related To This Probe

Competitor ID Name Concentration Cell-system Ref
 LDCM0165  Compound 9 200 uM Human acute myeloid leukemia cell lysate (HL-60) [1]

Full Information of The Labelling Profiles of This Probe

Other data
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
10 uM
Competitor Name
Compound 9
 Competitor Info 
Competitor Concentration
200 uM
In Vitro Experiment Model
Model Type
Cell lysate
Derived Tissue
Peripheral blood
Disease Model
Acute myeloid leukemia [ICD-11:2A60]
Model Name
Human acute myeloid leukemia cell lysate (HL-60)
Interaction Atlas ID
 LDD0420 
Download The Altas

References

1 A Photoaffinity Displacement Assay and Probes to Study the Cyclin-Dependent Kinase Family. Angew Chem Int Ed Engl. 2019 Nov 25;58(48):17322-17327. doi: 10.1002/anie.201906321. Epub 2019 Oct 31.