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

48 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 
26S proteasome non-ATPase regulatory subunit 3 (PSMD3) LDTP00714 E435  LDD0153 
Actin, alpha cardiac muscle 1 (ACTC1) LDTP05069 K86; L107  LDD0153 
Actin, alpha cardiac muscle 1 (ACTC1) LDTP05069 K86; L107  LDD0153 
Actin, cytoplasmic 1 (ACTB) LDTP04876 V96; E99; E100; V163  LDD0019 
Actin, cytoplasmic 1 (ACTB) LDTP04876 V96; E99; E100; V163  LDD0019 
Adenosine deaminase (ADA) LDTP01803 D296; L298; F300  LDD0019 
Adenosine deaminase (ADA) LDTP01803 D296; L298; F300  LDD0019 
ATP synthase subunit beta, mitochondrial (ATP5F1B) LDTP02150 I389; E391  LDD0019 
ATP synthase subunit beta, mitochondrial (ATP5F1B) LDTP02150 I389; E391  LDD0019 
Cathepsin D (CTSD) LDTP02198 I321; G323  LDD0019 
Cathepsin D (CTSD) LDTP02198 I321; G323  LDD0019 
Cullin-2 (CUL2) LDTP05947 V384  LDD0019 
Cullin-2 (CUL2) LDTP05947 V384  LDD0019 
Cytochrome b-c1 complex subunit 9 (UQCR10) LDTP13189 H46  LDD0153 
Cytochrome b-c1 complex subunit 9 (UQCR10) LDTP13189 H46  LDD0153 
DNA topoisomerase 1 (TOP1) LDTP02567 E702  LDD0019 
DNA topoisomerase 1 (TOP1) LDTP02567 E702  LDD0019 
Elongation factor 1-alpha 1 (EEF1A1) LDTP05071 E268; V289; V405; E413  LDD0019 
Elongation factor 1-alpha 1 (EEF1A1) LDTP05071 E268; V289; V405; E413  LDD0019 
Glutathione S-transferase P (GSTP1) LDTP02333 Q84; E86  LDD0153 
Glutathione S-transferase P (GSTP1) LDTP02333 Q84; E86  LDD0153 
Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) LDTP02038 L174  LDD0019 
Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) LDTP02038 L174  LDD0019 
Helicase MOV-10 (MOV10) LDTP12233 I830  LDD0153 
Helicase MOV-10 (MOV10) LDTP12233 I830  LDD0153 
Histone-lysine N-methyltransferase 2B (KMT2B) LDTP13615 G824  LDD0153 
Histone-lysine N-methyltransferase 2B (KMT2B) LDTP13615 G824  LDD0153 
Minor histocompatibility antigen H13 (HM13) LDTP09396 E68  LDD0019 
Minor histocompatibility antigen H13 (HM13) LDTP09396 E68  LDD0019 
Myosin-14 (MYH14) LDTP08050 E1139  LDD0019 
Myosin-14 (MYH14) LDTP08050 E1139  LDD0019 
Myosin-9 (MYH9) LDTP03764 N1284; L1819; E1820  LDD0019 
Myosin-9 (MYH9) LDTP03764 N1284; L1819; E1820  LDD0019 
NAD(P) transhydrogenase, mitochondrial (NNT) LDTP05862 N1054  LDD0019 
NAD(P) transhydrogenase, mitochondrial (NNT) LDTP05862 N1054  LDD0019 
Phosphatidylserine lipase ABHD16A (ABHD16A) LDTP01704 T195; R199  LDD0019 
Phosphatidylserine lipase ABHD16A (ABHD16A) LDTP01704 T195; R199  LDD0019 
S-phase kinase-associated protein 1 (SKP1) LDTP05052 G129  LDD0019 
S-phase kinase-associated protein 1 (SKP1) LDTP05052 G129  LDD0019 
Tubulin alpha-1A chain (TUBA1A) LDTP07907 F53; V68; D69; P72  LDD0019 
Tubulin alpha-1A chain (TUBA1A) LDTP07907 F53; V68; D69; P72  LDD0019 
UDP-N-acetylhexosamine pyrophosphorylase (UAP1) LDTP06517 P452  LDD0153 
UDP-N-acetylhexosamine pyrophosphorylase (UAP1) LDTP06517 P452  LDD0153 
Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (ACADVL) LDTP04289 G208  LDD0153 
Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (ACADVL) LDTP04289 G208  LDD0153 
X-ray repair cross-complementing protein 6 (XRCC6) LDTP02640 N489  LDD0019 
X-ray repair cross-complementing protein 6 (XRCC6) LDTP02640 N489  LDD0019 
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⏷ Show the Full List of 48 Enzyme
18 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Filamin-B (FLNB) LDTP01197 I2488  LDD0153 
Filamin-B (FLNB) LDTP01197 I2488  LDD0153 
Hemoglobin subunit alpha (HBA1; HBA2) LDTP05084 A22; E24; A29; E31  LDD0019 
Hemoglobin subunit alpha (HBA1; HBA2) LDTP05084 A22; E24; A29; E31  LDD0019 
Mitochondrial carrier homolog 2 (MTCH2) LDTP14235 H94  LDD0019 
Mitochondrial carrier homolog 2 (MTCH2) LDTP14235 H94  LDD0019 
Nuclear pore complex protein Nup155 (NUP155) LDTP01295 K1147  LDD0153 
Nuclear pore complex protein Nup155 (NUP155) LDTP01295 K1147  LDD0153 
Phosphatidylinositol transfer protein alpha isoform (PITPNA) LDTP05236 E33; G36  LDD0019 
Phosphatidylinositol transfer protein alpha isoform (PITPNA) LDTP05236 E33; G36  LDD0019 
Phosphatidylinositol transfer protein beta isoform (PITPNB) LDTP04213 N32; E33  LDD0019 
Phosphatidylinositol transfer protein beta isoform (PITPNB) LDTP04213 N32; E33  LDD0019 
Stomatin-like protein 2, mitochondrial (STOML2) LDTP13416 G118; D121  LDD0153 
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 1 (VDAC1) LDTP03132 T72  LDD0019 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 Y184  LDD0153 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 Y184  LDD0153 
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⏷ Show the Full List of 18 Transporter and channel
6 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 
Non-POU domain-containing octamer-binding protein (NONO) LDTP06341 E294  LDD0019 
Splicing factor, proline- and glutamine-rich (SFPQ) LDTP03212 K332  LDD0153 
Splicing factor, proline- and glutamine-rich (SFPQ) LDTP03212 K332  LDD0153 
Transcription factor A, mitochondrial (TFAM) LDTP05235 E130  LDD0019 
Transcription factor A, mitochondrial (TFAM) LDTP05235 E130  LDD0019 
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⏷ Show the Full List of 6 Transcription factor
60 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
A-kinase anchor protein 13 (AKAP13) LDTP05655 R1254  LDD0019 
A-kinase anchor protein 13 (AKAP13) LDTP05655 R1254  LDD0019 
Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (AIMP2) LDTP05770 F242  LDD0019 
Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (AIMP2) LDTP05770 F242  LDD0019 
Beta-actin-like protein 2 (ACTBL2) LDTP14951 E108  LDD0019 
Beta-actin-like protein 2 (ACTBL2) LDTP14951 E108  LDD0019 
Hemoglobin subunit zeta (HBZ) LDTP01920 D23; G26; T27  LDD0153 
Hemoglobin subunit zeta (HBZ) LDTP01920 D23; G26; T27  LDD0153 
Heterogeneous nuclear ribonucleoproteins A2/B1 (HNRNPA2B1) LDTP03182 M193  LDD0153 
Heterogeneous nuclear ribonucleoproteins A2/B1 (HNRNPA2B1) LDTP03182 M193  LDD0153 
Histone H1.3 (H1-3) LDTP02844 V74; E75  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-A (H2AC18; H2AC19) LDTP07384 L56; Y58; E62; I63  LDD0019 
Histone H2A type 2-B (H2AC21) LDTP08450 A54; V55; L56; E57  LDD0019 
Histone H2A type 2-B (H2AC21) LDTP08450 A54; V55; L56; E57  LDD0019 
Histone H2A.Z (H2AZ1) LDTP02390 E65  LDD0019 
Histone H2A.Z (H2AZ1) LDTP02390 E65  LDD0019 
Histone H2B type 1-K (H2BC12) LDTP01054 H50; S65; V67; D69  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 H3.1 (H3C1; H3C2; H3C3; H3C4; H3C6; H3C7; H3C8; H3C10; H3C11; H3C12) LDTP05079 E98  LDD0153 
Histone H3.2 (H3C15; H3C14; H3C13) LDTP07899 S97  LDD0153 
Histone H3.2 (H3C15; H3C14; H3C13) LDTP07899 S97  LDD0153 
Histone H3.3 (H3-3A; H3-3B) LDTP05198 Y42; S58  LDD0019 
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 
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 
Keratin, type II cytoskeletal 8 (KRT8) LDTP02125 L217; N222  LDD0153 
Large ribosomal subunit protein eL32 (RPL32) LDTP05025 E98  LDD0153 
Large ribosomal subunit protein eL32 (RPL32) LDTP05025 E98  LDD0153 
Nucleolar protein 56 (NOP56) LDTP00313 L329  LDD0153 
Nucleolar protein 56 (NOP56) LDTP00313 L329  LDD0153 
Nucleophosmin (NPM1) LDTP02164 G90; E93  LDD0019 
Nucleophosmin (NPM1) LDTP02164 G90; E93  LDD0019 
Nucleosome assembly protein 1-like 1 (NAP1L1) LDTP04684 E103  LDD0019 
Nucleosome assembly protein 1-like 1 (NAP1L1) LDTP04684 E103  LDD0019 
Profilin-1 (PFN1) LDTP02218 A46; E47  LDD0019 
Profilin-1 (PFN1) LDTP02218 A46; E47  LDD0019 
Protein diaphanous homolog 1 (DIAPH1) LDTP01011 L242  LDD0153 
Protein diaphanous homolog 1 (DIAPH1) LDTP01011 L242  LDD0153 
Protein FAM98A (FAM98A) LDTP09086 L112  LDD0019 
Protein FAM98A (FAM98A) LDTP09086 L112  LDD0019 
Protein LYRIC (MTDH) LDTP08224 T34  LDD0153 
Protein LYRIC (MTDH) LDTP08224 T34  LDD0153 
Rho GDP-dissociation inhibitor 1 (ARHGDIA) LDTP04510 V162; E163  LDD0019 
Rho GDP-dissociation inhibitor 1 (ARHGDIA) LDTP04510 V162; E163  LDD0019 
Rho GDP-dissociation inhibitor 2 (ARHGDIB) LDTP04511 E160; A162  LDD0019 
Rho GDP-dissociation inhibitor 2 (ARHGDIB) LDTP04511 E160; A162  LDD0019 
Small ribosomal subunit protein uS15 (RPS13) LDTP04974 E119  LDD0153 
Small ribosomal subunit protein uS15 (RPS13) LDTP04974 E119  LDD0153 
Small ribosomal subunit protein uS2 (RPSA) LDTP02312 E69; N70  LDD0153 
Small ribosomal subunit protein uS2 (RPSA) LDTP02312 E69; N70  LDD0153 
Tubulin beta chain (TUBB) LDTP02205 E69; E288  LDD0019 
Tubulin beta chain (TUBB) LDTP02205 E69; E288  LDD0019 
Tubulin beta-2A chain (TUBB2A) LDTP05998 D67; E69  LDD0153 
Tubulin beta-2A chain (TUBB2A) LDTP05998 D67; E69  LDD0153 
Tubulin beta-4A chain (TUBB4A) LDTP02037 E123; S138  LDD0019 
Tubulin beta-4A chain (TUBB4A) LDTP02037 E123; S138  LDD0019 
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⏷ Show the Full List of 60 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