Details of the Probe

General Information of Probe

Probe ID
LDPC0181
Probe Name
KY-26
Synonyms
SCHEMBL22558795
Probe Type
ABPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 677.7
Lipid-water partition coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C33H31N11O4S
IUPAC Name
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide
Canonical SMILES
C#CCNC(=O)C1=CC(=NC(=N1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4C=NC(=N4)C5=CC=CC=C5)NC6=NNC(=C6)C7CC7
InChI
InChI=1S/C33H31N11O4S/c1-2-14-34-31(45)27-20-28(37-29-19-26(39-40-29)22-8-9-22)38-33(36-27)43-17-15-42(16-18-43)32(46)24-10-12-25(13-11-24)49(47,48)44-21-35-30(41-44)23-6-4-3-5-7-23/h1,3-7,10-13,19-22H,8-9,14-18H2,(H,34,45)(H2,36,37,38,39,40)
InChIKey
VYYXQZBQKHVHET-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

54 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
4'-phosphopantetheine phosphatase (PANK4) LDTP12673 Y258  LDD0301 
5'-AMP-activated protein kinase catalytic subunit alpha-1 (PRKAA1) LDTP05761 K56  LDD0301 
60 kDa heat shock protein, mitochondrial (HSPD1) LDTP02522 Y227  LDD0301 
Acetyl-CoA acetyltransferase, cytosolic (ACAT2) LDTP11321 K235  LDD0301 
Aldo-keto reductase family 1 member C4 (AKR1C4) LDTP02902 Y24  LDD0301 
Alpha-enolase (ENO1) LDTP02159 K60  LDD0301 
ATP-citrate synthase (ACLY) LDTP04561 Y384  LDD0301 
ATP-dependent 6-phosphofructokinase, liver type (PFKL) LDTP02925 Y674  LDD0301 
ATP-dependent 6-phosphofructokinase, platelet type (PFKP) LDTP05314 Y223  LDD0301 
ATP-dependent Clp protease proteolytic subunit, mitochondrial (CLPP) LDTP06618 Y73  LDD0301 
C-1-tetrahydrofolate synthase, cytoplasmic (MTHFD1) LDTP02580 Y240  LDD0301 
Cyclin-dependent kinase 1 (CDK1) LDTP02149 K33  LDD0301 
Cyclin-dependent kinase 2 (CDK2) LDTP03299 K33  LDD0301 
Cyclin-dependent kinase 5 (CDK5) LDTP05245 K33  LDD0301 
Cyclin-dependent kinase 6 (CDK6) LDTP05244 K43  LDD0301 
Cytosolic acyl coenzyme A thioester hydrolase (ACOT7) LDTP00194 K286  LDD0301 
Deoxycytidine kinase (DCK) LDTP03400 Y86  LDD0301 
Dipeptidyl peptidase 3 (DPP3) LDTP12803 Y417  LDD0301 
Dual specificity mitogen-activated protein kinase kinase 2 (MAP2K2) LDTP03808 K101  LDD0301 
eIF-2-alpha kinase GCN2 (EIF2AK4) LDTP13062 K619  LDD0301 
Fructose-bisphosphate aldolase A (ALDOA) LDTP02008 Y328  LDD0301 
Fumarylacetoacetase (FAH) LDTP02868 Y244  LDD0301 
Glutathione S-transferase Mu 2 (GSTM2) LDTP03420 K50  LDD0301 
Heat shock protein HSP 90-alpha (HSP90AA1) LDTP02225 Y61  LDD0301 
Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial (HADH) LDTP06645 Y264  LDD0301 
Inosine-5'-monophosphate dehydrogenase 2 (IMPDH2) LDTP02611 Y430  LDD0301 
Interferon-induced, double-stranded RNA-activated protein kinase (EIF2AK2) LDTP03003 K296  LDD0301 
Interleukin-1 receptor-associated kinase 4 (IRAK4) LDTP12744 K213  LDD0301 
Malate dehydrogenase, mitochondrial (MDH2) LDTP03908 K105  LDD0301 
Mitogen-activated protein kinase kinase kinase kinase 1 (MAP4K1) LDTP09931 K46  LDD0301 
Mitogen-activated protein kinase kinase kinase kinase 2 (MAP4K2) LDTP05669 Y27  LDD0301 
Mitogen-activated protein kinase kinase kinase kinase 5 (MAP4K5) LDTP14065 Y31  LDD0301 
NAD-dependent malic enzyme, mitochondrial (ME2) LDTP03220 Y84  LDD0301 
Nucleoside diphosphate kinase B (NME2) LDTP03169 K12  LDD0301 
Peroxisomal acyl-coenzyme A oxidase 1 (ACOX1) LDTP06307 Y232  LDD0301 
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (PIK3CD) LDTP00252 K708  LDD0301 
Phosphoglycerate kinase 1 (PGK1) LDTP01787 K323; Y76  LDD0301 
Proteasome subunit alpha type-7 (PSMA7) LDTP00449 Y118  LDD0301 
Proteasome subunit beta type-5 (PSMB5) LDTP03419 Y149  LDD0301 
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha (FNTA) LDTP04246 Y166; K164  LDD0301 
Protein-tyrosine kinase 2-beta (PTK2B) LDTP06100 K457  LDD0301 
Pyruvate kinase PKM (PKM) LDTP02733 Y370  LDD0301 
Receptor-interacting serine/threonine-protein kinase 1 (RIPK1) LDTP05917 Y308  LDD0301 
Serine hydroxymethyltransferase, cytosolic (SHMT1) LDTP03688 Y82  LDD0301 
Serine/threonine-protein kinase 4 (STK4) LDTP05733 Y41  LDD0301 
Serine/threonine-protein kinase MARK2 (MARK2) LDTP07930 K82  LDD0301 
Serine/threonine-protein kinase Nek9 (NEK9) LDTP09412 K81  LDD0301 
Serine/threonine-protein kinase tousled-like 1 (TLK1) LDTP13455 K485  LDD0301 
Serine/threonine-protein kinase tousled-like 2 (TLK2) LDTP08226 K491  LDD0301 
Thymidylate kinase (DTYMK) LDTP03258 Y151  LDD0301 
Tubulin--tyrosine ligase-like protein 12 (TTLL12) LDTP06067 Y452  LDD0301 
Tyrosine-protein kinase CSK (CSK) LDTP03944 K222  LDD0301 
Tyrosine-protein kinase Fer (FER) LDTP02859 K591; Y714  LDD0301 
Tyrosine-protein kinase Lck (LCK) LDTP02138 K273  LDD0301 
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⏷ Show the Full List of 54 Enzyme
1 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Fatty acid-binding protein 5 (FABP5) LDTP05292 Y131  LDD0301 
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2 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
T-complex protein 1 subunit epsilon (CCT5) LDTP04201 Y12  LDD0301 
T-complex protein 1 subunit eta (CCT7) LDTP10990 K157  LDD0301 
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Full Information of The Labelling Profiles of This Probe

Qualitation: Labeling site identification
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
12.5 uM
In Vitro Experiment Model
Model Type
Living cell
Derived Tissue
Bone marrow
Disease Model
T acute lymphoblastic leukemia [ICD-11:2A90]
Model Name
Human T acute lymphoblastic leukemia cells (Jurkat)
Interaction Atlas ID
 LDD0301 
Download The Altas

References

1 Direct Target Site Identification of a Sulfonyl-Triazole Covalent Kinase Probe by LC-MS Chemical Proteomics. Anal Chem. 2021 Sep 7;93(35):11946-11955. doi: 10.1021/acs.analchem.1c01591. Epub 2021 Aug 25.