Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0178
Competitor Name
THZ531
Synonyms
THZ531; 1702809-17-3; (R,E)-N-(4-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide; CHEMBL4163879; THZ 531; THZ-531; (E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide; THZ531 HCl; THZ-531 HCl; SCHEMBL16655248; SCHEMBL16655252; THZ531?; CHEBI:143122; THZ531; THZ 531; AMY16834; BCP28996; CTC80917; EX-A1532; BDBM50528813; NSC821656; s6595; AKOS037648923; NSC-821656; AC-31604; BS-16034; DA-58564; HY-103618; CS-0015451; C73275; A902275; Z3083111642; (2E)-N-(4-{[(3R)-3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}piperidin-1-yl]carbonyl}phenyl)-4-(dimethylamino)but-2-enamide; (2E)-N-[4-[[(3R)-3-[[5-Chloro-4-(1H-indol-3-yl)-2-pyrimidinyl]amino]-1-piperidinyl]carbonyl]phenyl]-4-(dimethylamino)-2-butenamide; (R,E)-N-(4-(3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 558.1
Lipid-water partition coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C30H32ClN7O2
IUPAC Name
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
Canonical SMILES
CN(C)CC=CC(=O)NC1=CC=C(C=C1)C(=O)N2CCCC(C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl
InChI
InChI=1S/C30H32ClN7O2/c1-37(2)15-6-10-27(39)34-21-13-11-20(12-14-21)29(40)38-16-5-7-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-9-4-3-8-23(24)26/h3-4,6,8-14,17-18,22,32H,5,7,15-16,19H2,1-2H3,(H,34,39)(H,33,35,36)/b10-6+/t22-/m1/s1
InChIKey
RUBYHLPRZRMTJO-MOVYNIQHSA-N

The Competitor Interaction Atlas

Probe(s) Related This Competitor

ABPP Probe
Click To Hide/Show 1 Probe Related to This Competitor
Probe Name Structure Concentration Cell-system Ref
THZ1-DTB
 Probe Info  		2 uM Human cervical adenocarcinoma cell lysate (HeLa S3) [1]

Target(s) List of this Competitor

4 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Cathepsin B (CTSB) LDTP02223 2.18  LDD0461 
Elongation factor Tu, mitochondrial (TUFM) LDTP04251 2.22  LDD0461 
Neutral cholesterol ester hydrolase 1 (NCEH1) LDTP07591 2.47  LDD0461 
Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform (PPP2R1A) LDTP03522 2.39  LDD0461 
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2 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Solute carrier family 35 member F6 (SLC35F6) LDTP08817 2.18  LDD0461 
Transmembrane emp24 domain-containing protein 7 (TMED7) LDTP13969 2.04  LDD0461 
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4 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Bromodomain and WD repeat-containing protein 1 (BRWD1) LDTP12589 2.21  LDD0461 
Heat shock protein 75 kDa, mitochondrial (TRAP1) LDTP05697 2.06  LDD0461 
Large ribosomal subunit protein eL32 (RPL32) LDTP05025 2.16  LDD0461 
Leucine-rich PPR motif-containing protein, mitochondrial (LRPPRC) LDTP03997 2.30  LDD0461 
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Full Information of The Labelling Profiles of This Competitor

THZ1-DTB
 Probe Info 
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 2 uM
Quantitative Method iTRAQ
Competitor Name THZ531
Competitor Concentration 5 uM
In Vitro Experiment Model Model Type
Cell lysate
Derived Tissue
Cervix uteri
Disease Model Cervical cancer [ICD11: 2C77]
Model Name Human cervical adenocarcinoma cell lysate (HeLa S3)
Interaction Atlas ID  LDD0461  Download The Altas

References

1 A Chemoproteomic Strategy for Direct and Proteome-Wide Covalent Inhibitor Target-Site Identification. J Am Chem Soc. 2019 Jan 9;141(1):191-203. doi: 10.1021/jacs.8b07911. Epub 2018 Dec 20.