Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0146
Competitor Name
AZ9482
Synonyms
AZ9482; 1825345-33-2; 2-(4-(3-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-yl)nicotinonitrile; 2-[4-[3-[(4-Oxidanylidene-3~{h}-Phthalazin-1-Yl)methyl]phenyl]carbonylpiperazin-1-Yl]pyridine-3-Carbonitrile; CHEMBL3740104; 2-[4-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile; 2-(4-{3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl}piperazin-1-yl)pyridine-3-carbonitrile; SCHEMBL22022388; BCP20636; BDBM50499821; AKOS040745013; AZ-9482; MS-28171; AZ-9482; AZ 9482; HY-119653; CS-0077206; E75176; Q27455871; 5N2
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 450.5
Lipid-water partition coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H22N6O2
IUPAC Name
2-[4-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
Canonical SMILES
C1CN(CCN1C2=C(C=CC=N2)C#N)C(=O)C3=CC=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54
InChI
InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33)
InChIKey
ZDDPBFWHZOJFHF-UHFFFAOYSA-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

3 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Methionine aminopeptidase 2 (METAP2) LDTP04375 2.29  LDD0375 
Poly [ADP-ribose] polymerase 1 (PARP1) LDTP02375 2.52  LDD0375 
Poly [ADP-ribose] polymerase 2 (PARP2) LDTP13240 2.78  LDD0375 
------------------------------------------------------------------------------------
1 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Protein S100-A6 (S100A6) LDTP02153 1.59  LDD0375 
------------------------------------------------------------------------------------

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 AZ9482
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  LDD0375  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.