Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0165
Competitor Name
Compound 9
Structure
2D MOL
Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 383.5
Lipid-water partition coefficient (xlogp) 2.6608
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H29N7O
Canonical SMILES
[H]OC([H])([H])C([H])(N([H])c1nc(N([H])C([H])([H])c2c([H])c([H])c(C([H])([H])N([H])[H])c([H])c2[H])c2nc([H])n(C([H])(C([H])([H])[H])C([H])([H])[H])c2n1)C([H])([H])C([H])([H])[H]
InChI
InChI=1S/C20H29N7O/c1-4-16(11-28)24-20-25-18(17-19(26-20)27(12-23-17)13(2)3)22-10-15-7-5-14(9-21)6-8-15/h5-8,12-13,16,28H,4,9-11,21H2,1-3H3,(H2,22,24,25,26)/t16-/m1/s1
InChIKey
QAIOGFDZQKBSAG-MRXNPFEDSA-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
Probe 12
 Probe Info  		10 uM Human acute myeloid leukemia cell lysate (HL-60) [1]

Target(s) List of this Competitor

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

Full Information of The Labelling Profiles of This Competitor

Probe 12
 Probe Info 
Other data
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 10 uM
Competitor Name Compound 9
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.