Details of the Probe

General Information of Probe

Probe ID
LDPC0019
Probe Name
Photocelecoxib
Synonyms
SCHEMBL21903479; PHYDUMPHHQCVBS-UHFFFAOYSA-N; 4-[5-[2-(3-But-3-ynyldiazirin-3-yl)ethoxy]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 427.4
Lipid-water partition coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C17H16F3N5O3S
IUPAC Name
4-[5-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Canonical SMILES
C#CCCC1(N=N1)CCOC2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
InChI
InChI=1S/C17H16F3N5O3S/c1-2-3-8-16(23-24-16)9-10-28-15-11-14(17(18,19)20)22-25(15)12-4-6-13(7-5-12)29(21,26)27/h1,4-7,11H,3,8-10H2,(H2,21,26,27)
InChIKey
PHYDUMPHHQCVBS-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

24 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
26S proteasome non-ATPase regulatory subunit 3 (PSMD3) LDTP00714 E435  LDD0153 
Actin, alpha cardiac muscle 1 (ACTC1) LDTP05069 K86; L107  LDD0153 
Actin, cytoplasmic 1 (ACTB) LDTP04876 V96; E99; E100; V163  LDD0019 
Adenosine deaminase (ADA) LDTP01803 D296; L298; F300  LDD0019 
ATP synthase subunit beta, mitochondrial (ATP5F1B) LDTP02150 I389; E391  LDD0019 
Cathepsin D (CTSD) LDTP02198 I321; G323  LDD0019 
Cullin-2 (CUL2) LDTP05947 V384  LDD0019 
Cytochrome b-c1 complex subunit 9 (UQCR10) LDTP13189 H46  LDD0153 
DNA topoisomerase 1 (TOP1) LDTP02567 E702  LDD0019 
Elongation factor 1-alpha 1 (EEF1A1) LDTP05071 E268; V289; V405; E413  LDD0019 
Glutathione S-transferase P (GSTP1) LDTP02333 Q84; E86  LDD0153 
Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) LDTP02038 L174  LDD0019 
Helicase MOV-10 (MOV10) LDTP12233 I830  LDD0153 
Histone-lysine N-methyltransferase 2B (KMT2B) LDTP13615 G824  LDD0153 
Minor histocompatibility antigen H13 (HM13) LDTP09396 E68  LDD0019 
Myosin-14 (MYH14) LDTP08050 E1139  LDD0019 
Myosin-9 (MYH9) LDTP03764 N1284; L1819; E1820  LDD0019 
NAD(P) transhydrogenase, mitochondrial (NNT) LDTP05862 N1054  LDD0019 
Phosphatidylserine lipase ABHD16A (ABHD16A) LDTP01704 T195; R199  LDD0019 
S-phase kinase-associated protein 1 (SKP1) LDTP05052 G129  LDD0019 
Tubulin alpha-1A chain (TUBA1A) LDTP07907 F53; V68; D69; P72  LDD0019 
UDP-N-acetylhexosamine pyrophosphorylase (UAP1) LDTP06517 P452  LDD0153 
Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (ACADVL) LDTP04289 G208  LDD0153 
X-ray repair cross-complementing protein 6 (XRCC6) LDTP02640 N489  LDD0019 
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⏷ Show the Full List of 24 Enzyme
9 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Filamin-B (FLNB) LDTP01197 I2488  LDD0153 
Hemoglobin subunit alpha (HBA1; HBA2) LDTP05084 A22; E24; A29; E31  LDD0019 
Mitochondrial carrier homolog 2 (MTCH2) LDTP14235 H94  LDD0019 
Nuclear pore complex protein Nup155 (NUP155) LDTP01295 K1147  LDD0153 
Phosphatidylinositol transfer protein alpha isoform (PITPNA) LDTP05236 E33; G36  LDD0019 
Phosphatidylinositol transfer protein beta isoform (PITPNB) LDTP04213 N32; E33  LDD0019 
Stomatin-like protein 2, mitochondrial (STOML2) LDTP13416 G118; D121  LDD0153 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 T72  LDD0019 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 Y184  LDD0153 
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⏷ Show the Full List of 9 Transporter and channel
3 Transcription factor Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Non-POU domain-containing octamer-binding protein (NONO) LDTP06341 E294  LDD0019 
Splicing factor, proline- and glutamine-rich (SFPQ) LDTP03212 K332  LDD0153 
Transcription factor A, mitochondrial (TFAM) LDTP05235 E130  LDD0019 
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30 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
A-kinase anchor protein 13 (AKAP13) LDTP05655 R1254  LDD0019 
Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (AIMP2) LDTP05770 F242  LDD0019 
Beta-actin-like protein 2 (ACTBL2) LDTP14951 E108  LDD0019 
Hemoglobin subunit zeta (HBZ) LDTP01920 D23; G26; T27  LDD0153 
Heterogeneous nuclear ribonucleoproteins A2/B1 (HNRNPA2B1) LDTP03182 M193  LDD0153 
Histone H1.3 (H1-3) LDTP02844 V74; E75  LDD0153 
Histone H2A type 2-A (H2AC18; H2AC19) LDTP07384 L56; Y58; E62; I63  LDD0019 
Histone H2A type 2-B (H2AC21) LDTP08450 A54; V55; L56; E57  LDD0019 
Histone H2A.Z (H2AZ1) LDTP02390 E65  LDD0019 
Histone H2B type 1-K (H2BC12) LDTP01054 H50; S65; V67; D69  LDD0019 
Histone H3.1 (H3C1; H3C2; H3C3; H3C4; H3C6; H3C7; H3C8; H3C10; H3C11; H3C12) LDTP05079 E98  LDD0153 
Histone H3.2 (H3C15; H3C14; H3C13) LDTP07899 S97  LDD0153 
Histone H3.3 (H3-3A; H3-3B) LDTP05198 Y42; S58  LDD0019 
Histone H4 (H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16) LDTP05004 Y52; E54; E64; D69  LDD0019 
Keratin, type II cytoskeletal 8 (KRT8) LDTP02125 L217; N222  LDD0153 
Large ribosomal subunit protein eL32 (RPL32) LDTP05025 E98  LDD0153 
Nucleolar protein 56 (NOP56) LDTP00313 L329  LDD0153 
Nucleophosmin (NPM1) LDTP02164 G90; E93  LDD0019 
Nucleosome assembly protein 1-like 1 (NAP1L1) LDTP04684 E103  LDD0019 
Profilin-1 (PFN1) LDTP02218 A46; E47  LDD0019 
Protein diaphanous homolog 1 (DIAPH1) LDTP01011 L242  LDD0153 
Protein FAM98A (FAM98A) LDTP09086 L112  LDD0019 
Protein LYRIC (MTDH) LDTP08224 T34  LDD0153 
Rho GDP-dissociation inhibitor 1 (ARHGDIA) LDTP04510 V162; E163  LDD0019 
Rho GDP-dissociation inhibitor 2 (ARHGDIB) LDTP04511 E160; A162  LDD0019 
Small ribosomal subunit protein uS15 (RPS13) LDTP04974 E119  LDD0153 
Small ribosomal subunit protein uS2 (RPSA) LDTP02312 E69; N70  LDD0153 
Tubulin beta chain (TUBB) LDTP02205 E69; E288  LDD0019 
Tubulin beta-2A chain (TUBB2A) LDTP05998 D67; E69  LDD0153 
Tubulin beta-4A chain (TUBB4A) LDTP02037 E123; S138  LDD0019 
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⏷ Show the Full List of 30 Other

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
250 uM
Quantitative Method
Isotope tag
Experiment Method
SIM-PAL
In Vitro Experiment Model
Model Type
Cell lysate
Derived Tissue
Bone marrow
Disease Model
T acute lymphoblastic leukemia [ICD-11:2A90]
Model Name
Human T acute lymphoblastic leukemia cell lysate (Jurkat)
Interaction Atlas ID
 LDD0019 
Download The Altas
  
Experiment 2 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
250 uM
Quantitative Method
Isotope tag
Experiment Method
SIM-PAL
In Vitro Experiment Model
Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model
Chronic myeloid leukemia [ICD-11:2A20]
Model Name
Human chronic myeloid leukemia cells (K562)
Interaction Atlas ID
 LDD0153 
Download The Altas

References

1 Small Molecule Interactome Mapping by Photoaffinity Labeling Reveals Binding Site Hotspots for the NSAIDs. J Am Chem Soc. 2018 Mar 28;140(12):4259-4268. doi: 10.1021/jacs.7b11639. Epub 2018 Mar 15.
Mass spectrometry data entry: PXD007094