Probe ID	LDPC0199
Probe Name	PARPYnD
Synonyms	PARPYnD; 2561483-27-8; AKOS040758517; HY-145749; CS-0380690; 3-(3-Butyn-1-yl)-N-[5-cyano-6-[4-[3-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]benzoyl]-1-piperazinyl]-3-pyridinyl]-3H-diazirine-3-propanamide
Probe Type	PAL-AfBPP Probe
Structure
	3D MOL			2D MOL
Ro5 Violations (Lipinski): 1	Molecular Weight (mw)		613.7
	Lipid-water partition coefficient (xlogp)		3
	Rotatable Bond Count (rotbonds)		10
	Hydrogen Bond Donor Count (hbonddonor)		2
	Hydrogen Bond Acceptor Count (hbondacc)		9
Chemical Identifiers	Formula C34H31N9O3 IUPAC Name 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-cyano-6-[4-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridin-3-yl]propanamide Canonical SMILES C#CCCC1(N=N1)CCC(=O)NC2=CC(=C(N=C2)N3CCN(CC3)C(=O)C4=CC=CC(=C4)CC5=NNC(=O)C6=CC=CC=C65)C#N InChI InChI=1S/C34H31N9O3/c1-2-3-12-34(40-41-34)13-11-30(44)37-26-20-25(21-35)31(36-22-26)42-14-16-43(17-15-42)33(46)24-8-6-7-23(18-24)19-29-27-9-4-5-10-28(27)32(45)39-38-29/h1,4-10,18,20,22H,3,11-17,19H2,(H,37,44)(H,39,45) InChIKey ZYWZRMXOMDKHKX-UHFFFAOYSA-N

29 Enzyme Labeled by This Probe Target Name Target ID Binding Site(Ratio) Interaction ID Adenosine kinase (ADK) LDTP04689 2.44  LDD0374  Adipocyte plasma membrane-associated protein (APMAP) LDTP12293 1.51  LDD0374  Aldehyde dehydrogenase 1A1 (ALDH1A1) LDTP01767 2.03  LDD0374  Aldehyde dehydrogenase family 3 member A2 (ALDH3A2) LDTP04437 1.55  LDD0376  CAAX prenyl protease 1 homolog (ZMPSTE24) LDTP01328 2.34  LDD0374  Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2) LDTP03257 2.04  LDD0374  Cathepsin D (CTSD) LDTP02198 1.38  LDD0374  Delta(24)-sterol reductase (DHCR24) LDTP06375 2.66  LDD0374  Delta(3,5)-Delta(2,4)-dienoyl-CoA isomerase, mitochondrial (ECH1) LDTP05724 1.44  LDD0374  Dermcidin (DCD) LDTP05171 1.43  LDD0376  Epoxide hydrolase 1 (EPHX1) LDTP02175 3.48  LDD0374  Lanosterol synthase (LSS) LDTP04183 4.35  LDD0374  Liver carboxylesterase 1 (CES1) LDTP03207 1.54  LDD0374  Methionine adenosyltransferase 2 subunit beta (MAT2B) LDTP12915 1.94  LDD0374  Methionine aminopeptidase 2 (METAP2) LDTP04375 2.29  LDD0375  NADPH--cytochrome P450 reductase (POR) LDTP02848 1.50  LDD0374  Nardilysin (NRDC) LDTP00886 1.35  LDD0374  Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 2.63  LDD0374  Peroxisomal acyl-coenzyme A oxidase 1 (ACOX1) LDTP06307 1.75  LDD0374  Poly [ADP-ribose] polymerase 1 (PARP1) LDTP02375 2.83  LDD0374  Poly [ADP-ribose] polymerase 2 (PARP2) LDTP13240 4.54  LDD0374  Prenylcysteine oxidase 1 (PCYOX1) LDTP13282 4.72  LDD0374  Prostaglandin reductase 2 (PTGR2) LDTP08979 2.17  LDD0374  Protein phosphatase methylesterase 1 (PPME1) LDTP14092 2.34  LDD0374  Puromycin-sensitive aminopeptidase (NPEPPS) LDTP04712 1.72  LDD0374  Ribosomal protein S6 kinase alpha-1 (RPS6KA1) LDTP06384 1.61  LDD0374  Saccharopine dehydrogenase-like oxidoreductase (SCCPDH) LDTP15484 3.15  LDD0374  Squalene synthase (FDFT1) LDTP03842 1.52  LDD0374  Sterol 26-hydroxylase, mitochondrial (CYP27A1) LDTP05348 1.74  LDD0374  ------------------------------------------------------------------------------------ ⏷ Show the Full List of 29 Enzyme
6 Transporter and channel Labeled by This Probe Target Name Target ID Binding Site(Ratio) Interaction ID Membrane-associated progesterone receptor component 2 (PGRMC2) LDTP00562 1.53  LDD0374  Monocarboxylate transporter 8 (SLC16A2) LDTP03798 2.51  LDD0374  Reticulon-1 (RTN1) LDTP06633 1.37  LDD0374  RNA-binding protein 8A (RBM8A) LDTP14157 1.63  LDD0376  Translocating chain-associated membrane protein 1 (TRAM1) LDTP06426 1.66  LDD0374  Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 2.11  LDD0374  ------------------------------------------------------------------------------------ ⏷ Show the Full List of 6 Transporter and channel
2 Other Labeled by This Probe Target Name Target ID Binding Site(Ratio) Interaction ID Nascent polypeptide-associated complex subunit alpha (NACA) LDTP05977 0.56  LDD0376  Protein S100-A6 (S100A6) LDTP02153 1.59  LDD0375  ------------------------------------------------------------------------------------

Competitor ID	Name	Concentration		Cell-system	Ref
LDCM0146	AZ9482	5 uM		Human breast adenocarcinoma cells (MDA-MB-468)	[1]
LDCM0147	AZ0108	5 uM		Human breast adenocarcinoma cells (MDA-MB-468)	[1]
LDCM0148	Olaparib	5 uM		Human breast adenocarcinoma cells (MDA-MB-468)	[1]

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.