Probe ID	LDPC0110
Probe Name	Jackson_1
Probe Type	ABPP Probe
Structure
	3D MOL			2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)		471.5
	Lipid-water partition coefficient (xlogp)		3.7
	Rotatable Bond Count (rotbonds)		6
	Hydrogen Bond Donor Count (hbonddonor)		0
	Hydrogen Bond Acceptor Count (hbondacc)		4
Chemical Identifiers	Formula C28H29N3O4 IUPAC Name tert-butyl 4-[3-(1-prop-2-ynylindole-5-carbonyl)benzoyl]piperazine-1-carboxylate Canonical SMILES CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=CC=CC(=C2)C(=O)C3=CC4=C(C=C3)N(C=C4)CC#C InChI InChI=1S/C28H29N3O4/c1-5-12-29-13-11-20-18-22(9-10-24(20)29)25(32)21-7-6-8-23(19-21)26(33)30-14-16-31(17-15-30)27(34)35-28(2,3)4/h1,6-11,13,18-19H,12,14-17H2,2-4H3 InChIKey KFTRWFNZDYLHDU-UHFFFAOYSA-N

55 Enzyme Labeled by This Probe Target Name Target ID Binding Site(Ratio) Interaction ID 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (AGPAT2) LDTP00543 2.34  LDD0121  2,4-dienoyl-CoA reductase [(3E)-enoyl-CoA-producing], mitochondrial (DECR1) LDTP06612 2.83  LDD0120  3-mercaptopyruvate sulfurtransferase (MPST) LDTP03319 20.00  LDD0122  Acyl-CoA 6-desaturase (FADS2) LDTP01699 2.95  LDD0121  Adipocyte plasma membrane-associated protein (APMAP) LDTP12293 2.50  LDD0120  Complex I assembly factor ACAD9, mitochondrial (ACAD9) LDTP12048 10.39  LDD0120  Cytoplasmic aconitate hydratase (ACO1) LDTP03110 11.26  LDD0122  D-beta-hydroxybutyrate dehydrogenase, mitochondrial (BDH1) LDTP14805 20.00  LDD0121  DCN1-like protein 5 (DCUN1D5) LDTP11199 20.00  LDD0122  DGAT1/2-independent enzyme synthesizing storage lipids (TMEM68) LDTP19892 2.56  LDD0120  DNA replication licensing factor MCM5 (MCM5) LDTP03681 10.23  LDD0120  Dynamin-1-like protein (DNM1L) LDTP00273 10.37  LDD0120  E3 ubiquitin-protein ligase Itchy homolog (ITCH) LDTP10441 10.62  LDD0121  Epimerase family protein SDR39U1 (SDR39U1) LDTP16070 2.28  LDD0120  Epoxide hydrolase 1 (EPHX1) LDTP02175 2.37  LDD0120  FAD-dependent oxidoreductase domain-containing protein 1 (FOXRED1) LDTP10188 20.00  LDD0122  Glutathione S-transferase Mu 1 (GSTM1) LDTP02350 3.33  LDD0120  Glutathione S-transferase Mu 4 (GSTM4) LDTP05387 3.67  LDD0120  Glutathione S-transferase omega-1 (GSTO1) LDTP05128 3.01  LDD0120  GTP-binding protein Rheb (RHEB) LDTP06371 2.12  LDD0120  GTPase HRas (HRAS) LDTP01826 20.00  LDD0122  GTPase NRas (NRAS) LDTP01825 20.00  LDD0122  Guanylate-binding protein 2 (GBP2) LDTP03647 20.00  LDD0121  Histone-lysine N-methyltransferase ASH1L (ASH1L) LDTP12475 20.00  LDD0120  Histone-lysine N-methyltransferase NSD2 (NSD2) LDTP01759 20.00  LDD0122  Histone-lysine N-methyltransferase SETD2 (SETD2) LDTP11504 20.00  LDD0121  Kinesin-like protein KIF20B (KIF20B) LDTP10726 20.00  LDD0122  Long-chain fatty acid transport protein 3 (SLC27A3) LDTP07028 2.07  LDD0120  Mitofusin-2 (MFN2) LDTP01503 20.00  LDD0120  NADH-ubiquinone oxidoreductase chain 1 (MT-ND1) LDTP01982 2.23  LDD0120  NADH-ubiquinone oxidoreductase chain 5 (MT-ND5) LDTP01986 10.99  LDD0122  Nuclear pore complex protein Nup98-Nup96 (NUP98) LDTP04547 10.43  LDD0120  Nucleoside diphosphate kinase B (NME2) LDTP03169 10.44  LDD0122  Palmitoyl-protein thioesterase ABHD10, mitochondrial (ABHD10) LDTP12628 4.93  LDD0121  Pantothenate kinase 1 (PANK1) LDTP09470 20.00  LDD0120  Peptidyl-prolyl cis-trans isomerase FKBP8 (FKBP8) LDTP06104 11.21  LDD0122  Peroxiredoxin-2 (PRDX2) LDTP03626 10.64  LDD0122  Peroxisomal multifunctional enzyme type 2 (HSD17B4) LDTP04440 10.51  LDD0120  Pre-mRNA-splicing factor ATP-dependent RNA helicase DHX16 (DHX16) LDTP00915 20.00  LDD0120  Presenilin-associated rhomboid-like protein, mitochondrial (PARL) LDTP11852 3.67  LDD0121  Probable glutathione peroxidase 8 (GPX8) LDTP09495 20.00  LDD0122  Proteasome subunit beta type-2 (PSMB2) LDTP04285 10.27  LDD0122  Protein NDRG1 (NDRG1) LDTP09810 20.00  LDD0122  Protein phosphatase methylesterase 1 (PPME1) LDTP14092 15.56  LDD0121  RAF proto-oncogene serine/threonine-protein kinase (RAF1) LDTP02002 20.00  LDD0122  Ras-related protein Rab-34 (RAB34) LDTP11535 10.60  LDD0122  Saccharopine dehydrogenase-like oxidoreductase (SCCPDH) LDTP15484 5.05  LDD0120  Serine palmitoyltransferase 1 (SPTLC1) LDTP00597 20.00  LDD0122  Serine/threonine-protein kinase A-Raf (ARAF) LDTP02493 13.33  LDD0122  Serine/threonine-protein kinase PRP4 homolog (PRPF4B) LDTP05911 10.37  LDD0121  STE20-like serine/threonine-protein kinase (SLK) LDTP11819 20.00  LDD0120  Sterol carrier protein 2 (SCP2) LDTP03163 12.50  LDD0122  Thioredoxin domain-containing protein 12 (TXNDC12) LDTP01707 2.45  LDD0120  Titin (TTN) LDTP09749 20.00  LDD0122  UMP-CMP kinase (CMPK1) LDTP03519 10.56  LDD0120  ------------------------------------------------------------------------------------ ⏷ Show the Full List of 55 Enzyme
26 Transporter and channel Labeled by This Probe Target Name Target ID Binding Site(Ratio) Interaction ID Ankyrin-2 (ANK2) LDTP05293 10.27  LDD0121  B-cell receptor-associated protein 31 (BCAP31) LDTP04426 10.61  LDD0120  Clathrin heavy chain 2 (CLTCL1) LDTP04578 2.47  LDD0121  Clathrin interactor 1 (CLINT1) LDTP06177 2.46  LDD0120  Endoplasmic reticulum membrane protein complex subunit 7 (EMC7) LDTP12331 20.00  LDD0122  ER membrane protein complex subunit 3 (EMC3) LDTP12958 10.24  LDD0122  Guanine nucleotide-binding protein subunit alpha-11 (GNA11) LDTP03506 10.45  LDD0122  Importin subunit alpha-5 (KPNA1) LDTP04502 20.00  LDD0120  Importin subunit alpha-7 (KPNA6) LDTP01031 10.40  LDD0120  Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 2.13  LDD0120  Mitochondrial import inner membrane translocase subunit Tim23 (TIMM23) LDTP00477 20.00  LDD0120  Mitochondrial import inner membrane translocase subunit Tim23B (TIMM23B) LDTP19379 20.00  LDD0120  Mitochondrial inner membrane protein OXA1L (OXA1L) LDTP06308 12.16  LDD0122  Multiple coagulation factor deficiency protein 2 (MCFD2) LDTP09278 12.53  LDD0121  Nuclear cap-binding protein subunit 1 (NCBP1) LDTP05591 2.78  LDD0120  Nucleoporin NUP35 (NUP35) LDTP09204 20.00  LDD0122  Peroxisomal biogenesis factor 19 (PEX19) LDTP03905 20.00  LDD0122  Prosaposin (PSAP) LDTP02215 13.12  LDD0122  Protein sel-1 homolog 1 (SEL1L) LDTP13164 10.63  LDD0122  Sigma intracellular receptor 2 (TMEM97) LDTP06945 2.04  LDD0120  Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 2.46  LDD0120  Solute carrier family 38 member 10 (SLC38A10) LDTP16037 14.50  LDD0122  Translocator protein (TSPO) LDTP03546 2.15  LDD0120  Transmembrane protein 205 (TMEM205) LDTP07667 20.00  LDD0120  Vacuole membrane protein 1 (VMP1) LDTP10343 2.21  LDD0120  Voltage-dependent P/Q-type calcium channel subunit alpha-1A (CACNA1A) LDTP00308 20.00  LDD0122  ------------------------------------------------------------------------------------ ⏷ Show the Full List of 26 Transporter and channel
3 Transcription factor Labeled by This Probe Target Name Target ID Binding Site(Ratio) Interaction ID Nucleolar transcription factor 1 (UBTF) LDTP02897 2.35  LDD0121  Signal transducer and activator of transcription 4 (STAT4) LDTP06204 20.00  LDD0121  Splicing factor, proline- and glutamine-rich (SFPQ) LDTP03212 20.00  LDD0122  ------------------------------------------------------------------------------------
1 Immunoglobulin Labeled by This Probe Target Name Target ID Binding Site(Ratio) Interaction ID Semaphorin-3A (SEMA3A) LDTP06148 20.00  LDD0121  ------------------------------------------------------------------------------------
44 Other Labeled by This Probe Target Name Target ID Binding Site(Ratio) Interaction ID ADP-ribosylation factor GTPase-activating protein 1 (ARFGAP1) LDTP08950 20.00  LDD0121  Arfaptin-1 (ARFIP1) LDTP04558 4.31  LDD0120  Caspase recruitment domain-containing protein 19 (CARD19) LDTP10563 20.00  LDD0122  Chromobox protein homolog 1 (CBX1) LDTP05189 20.00  LDD0121  Chromobox protein homolog 3 (CBX3) LDTP05778 10.76  LDD0121  Cytoplasmic dynein 2 heavy chain 1 (DYNC2H1) LDTP09100 20.00  LDD0120  Delphilin (GRID2IP) LDTP16580 20.00  LDD0122  DNA mismatch repair protein Msh2 (MSH2) LDTP04028 10.46  LDD0122  DnaJ homolog subfamily A member 1 (DNAJA1) LDTP03606 20.00  LDD0122  DnaJ homolog subfamily B member 11 (DNAJB11) LDTP13152 20.00  LDD0122  F-box only protein 7 (FBXO7) LDTP13993 20.00  LDD0121  General transcription factor IIH subunit 1 (GTF2H1) LDTP03651 20.00  LDD0122  GPI transamidase component PIG-S (PIGS) LDTP10799 2.12  LDD0120  Guanine nucleotide-binding protein G(q) subunit alpha (GNAQ) LDTP04342 10.45  LDD0122  Guanine nucleotide-binding protein subunit alpha-14 (GNA14) LDTP01692 10.45  LDD0122  Heme-binding protein 1 (HEBP1) LDTP16078 2.14  LDD0120  Heterogeneous nuclear ribonucleoprotein M (HNRNPM) LDTP04500 20.00  LDD0121  Integrin beta-4 (ITGB4) LDTP02829 10.38  LDD0120  Lamin-B1 (LMNB1) LDTP03065 16.34  LDD0122  Lamin-B2 (LMNB2) LDTP05400 2.14  LDD0120  Large proline-rich protein BAG6 (BAG6) LDTP04094 20.00  LDD0122  Large ribosomal subunit protein uL15 (RPL27A) LDTP04105 20.00  LDD0120  Leucine-rich repeat-containing protein 40 (LRRC40) LDTP19976 20.00  LDD0121  Melanoma-associated antigen D2 (MAGED2) LDTP13657 4.34  LDD0121  MORF4 family-associated protein 1-like 1 (MRFAP1L1) LDTP10400 20.00  LDD0121  Myeloid leukemia factor 2 (MLF2) LDTP17052 20.00  LDD0122  Neurosecretory protein VGF (VGF) LDTP00584 20.00  LDD0121  Phosphatidylinositol glycan anchor biosynthesis class U protein (PIGU) LDTP11906 20.00  LDD0122  Pleckstrin homology domain-containing family M member 1 (PLEKHM1) LDTP14056 20.00  LDD0122  Poly(U)-binding-splicing factor PUF60 (PUF60) LDTP13311 10.62  LDD0122  Pre-mRNA-processing factor 6 (PRPF6) LDTP01456 10.37  LDD0121  Protein AHNAK2 (AHNAK2) LDTP08491 20.00  LDD0121  Protein FAM83B (FAM83B) LDTP07090 20.00  LDD0122  Protein kinase C and casein kinase substrate in neurons protein 2 (PACSIN2) LDTP13656 20.00  LDD0122  Protein Niban 2 (NIBAN2) LDTP10847 10.59  LDD0122  Protein PRRC2C (PRRC2C) LDTP14085 20.00  LDD0121  RAB6-interacting golgin (GORAB) LDTP07147 20.00  LDD0121  Sialate:O-sulfotransferase 1 (WSCD1) LDTP17304 20.00  LDD0122  Small ribosomal subunit protein mS39 (PTCD3) LDTP10285 10.47  LDD0122  Somatoliberin (GHRH) LDTP01853 20.00  LDD0121  Synaptophysin-like protein 1 (SYPL1) LDTP06557 20.00  LDD0121  TBC1 domain family member 19 (TBC1D19) LDTP17719 20.00  LDD0121  TraB domain-containing protein (TRABD) LDTP19963 2.39  LDD0120  Ubiquilin-1 (UBQLN1) LDTP13626 20.00  LDD0122  ------------------------------------------------------------------------------------ ⏷ Show the Full List of 44 Other

Competitor ID	Name	Concentration		Cell-system	Ref
LDCM0070	Cisar_cp37	50 uM		Human breast adenocarcinoma cells (MDA-MB-231)	[1]
LDCM0071	Cisar_cp14	10 uM		Human breast adenocarcinoma cells (MDA-MB-231)	[1]

1	Appendage and Scaffold Diverse Fully Functionalized Small-Molecule Probes via a Minimalist Terminal Alkyne-Aliphatic Diazirine Isocyanide. J Org Chem. 2018 Sep 21;83(18):11245-11253. doi: 10.1021/acs.joc.8b01831. Epub 2018 Aug 31.