Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0147
Competitor Name
AZ0108
Synonyms
AZ0108; CHEMBL3740897; 1825345-52-5; SCHEMBL17941342; NWGMIELHSCQGOG-ZDUSSCGKSA-N; BDBM50499822; 4-[[3-[(6S)-3-(1,1-difluoroethyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 500.4
Lipid-water partition coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C24H20F4N6O2
IUPAC Name
4-[[3-[(6S)-3-(1,1-difluoroethyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]-difluoromethyl]-2H-phthalazin-1-one
Canonical SMILES
CC1CN2C(=NN=C2C(C)(F)F)CN1C(=O)C3=CC(=CC=C3)C(C4=NNC(=O)C5=CC=CC=C54)(F)F
InChI
InChI=1S/C24H20F4N6O2/c1-13-11-34-18(29-32-22(34)23(2,25)26)12-33(13)21(36)14-6-5-7-15(10-14)24(27,28)19-16-8-3-4-9-17(16)20(35)31-30-19/h3-10,13H,11-12H2,1-2H3,(H,31,35)/t13-/m0/s1
InChIKey
NWGMIELHSCQGOG-ZDUSSCGKSA-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
PARPYnD
 Probe Info  		1 uM Human breast adenocarcinoma cells (MDA-MB-468) [1]

Target(s) List of this Competitor

13 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Aldehyde dehydrogenase family 3 member A2 (ALDH3A2) LDTP04437 1.55  LDD0376 
Delta(24)-sterol reductase (DHCR24) LDTP06375 1.73  LDD0376 
Dermcidin (DCD) LDTP05171 1.43  LDD0376 
Epoxide hydrolase 1 (EPHX1) LDTP02175 1.83  LDD0376 
Lanosterol synthase (LSS) LDTP04183 2.03  LDD0376 
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 1.73  LDD0376 
Peroxisomal acyl-coenzyme A oxidase 1 (ACOX1) LDTP06307 1.48  LDD0376 
Poly [ADP-ribose] polymerase 1 (PARP1) LDTP02375 1.96  LDD0376 
Poly [ADP-ribose] polymerase 2 (PARP2) LDTP13240 2.47  LDD0376 
Prenylcysteine oxidase 1 (PCYOX1) LDTP13282 2.03  LDD0376 
Prostaglandin reductase 2 (PTGR2) LDTP08979 1.60  LDD0376 
Saccharopine dehydrogenase-like oxidoreductase (SCCPDH) LDTP15484 2.11  LDD0376 
Sterol 26-hydroxylase, mitochondrial (CYP27A1) LDTP05348 1.46  LDD0376 
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⏷ Show the Full List of 13 Enzyme
1 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
RNA-binding protein 8A (RBM8A) LDTP14157 1.63  LDD0376 
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1 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Nascent polypeptide-associated complex subunit alpha (NACA) LDTP05977 0.56  LDD0376 
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Full Information of The Labelling Profiles of This Competitor

PARPYnD
 Probe Info 
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 1 uM
Quantitative Method TMT
Competitor Name AZ0108
Competitor Concentration 5 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Breast
Disease Model Breast adenocarcinoma [ICD-11:2C60]
Model Name Human breast adenocarcinoma cells (MDA-MB-468)
Interaction Atlas ID  LDD0376  Download The Altas

References

1 Structure-Guided Design and In-Cell Target Profiling of a Cell-Active Target Engagement Probe for PARP Inhibitors. ACS Chem Biol. 2020 Feb 21;15(2):325-333. doi: 10.1021/acschembio.9b00963. Epub 2020 Feb 10.