Competitor ID	LDCM0088
Competitor Name	C45
Structure
	2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)		217.316
	Lipid-water partition coefficient (xlogp)		2.0571
	Rotatable Bond Count (rotbonds)		5
	Hydrogen Bond Donor Count (hbonddonor)		2
	Hydrogen Bond Acceptor Count (hbondacc)		3
Chemical Identifiers	Formula C13H19N3 Canonical SMILES CCCn1cc(CCNN)c2ccccc21 InChI InChI=1S/C13H19N3/c1-2-9-16-10-11(7-8-15-14)12-5-3-4-6-13(12)16/h3-6,10,15H,2,7-9,14H2,1H3 InChIKey GPAOFTUNSNGLFJ-UHFFFAOYSA-N

Probe Name		Structure	Concentration	Cell-system	Ref
P11  Probe Info			1 uM	Human normal cell lysate (HEK-293T)	[1]
P12  Probe Info			1 mM	Human normal cells (HEK-293T)	[1]
P13  Probe Info			1 mM	Human normal cells (HEK-293T)	[1]

94 Enzyme Competed by This Competitor Target Name Target ID Binding Ratio Interaction ID 2-hydroxyacyl-CoA lyase 1 (HACL1) LDTP13375 20.00  LDD0201  26S proteasome non-ATPase regulatory subunit 14 (PSMD14) LDTP00294 6.61  LDD0201  3-ketoacyl-CoA thiolase, peroxisomal (ACAA1) LDTP02329 20.00  LDD0201  5'-3' exonuclease PLD3 (PLD3) LDTP08476 14.83  LDD0201  5'-nucleotidase domain-containing protein 2 (NT5DC2) LDTP18414 12.66  LDD0201  Acyl-CoA (8-3)-desaturase (FADS1) LDTP00968 20.00  LDD0201  Acyl-CoA 6-desaturase (FADS2) LDTP01699 12.38  LDD0201  Aldehyde dehydrogenase X, mitochondrial (ALDH1B1) LDTP03560 16.52  LDD0201  Aldehyde dehydrogenase, mitochondrial (ALDH2) LDTP02074 8.20  LDD0201  Alpha-galactosidase A (GLA) LDTP02141 17.91  LDD0201  Amine oxidase [flavin-containing] A (MAOA) LDTP03109 20.00  LDD0201  Amine oxidase [flavin-containing] B (MAOB) LDTP03384 20.00  LDD0201  Aspartyl/asparaginyl beta-hydroxylase (ASPH) LDTP05652 18.43  LDD0202  Atlastin-2 (ATL2) LDTP09251 5.43  LDD0202  Beta-galactosidase (GLB1) LDTP02837 20.00  LDD0201  Beta-hexosaminidase subunit beta (HEXB) LDTP02216 20.00  LDD0201  Biotinidase (BTD) LDTP04030 20.00  LDD0203  Carboxymethylenebutenolidase homolog (CMBL) LDTP10215 20.00  LDD0202  Cathepsin D (CTSD) LDTP02198 20.00  LDD0201  Chitobiosyldiphosphodolichol beta-mannosyltransferase (ALG1) LDTP11178 11.67  LDD0201  Cleavage and polyadenylation specificity factor subunit 3 (CPSF3) LDTP13449 11.55  LDD0201  Cystathionine gamma-lyase (CTH) LDTP03656 12.43  LDD0201  Cytochrome b5 type B (CYB5B) LDTP00697 1.56  LDD0211  Delta(3,5)-Delta(2,4)-dienoyl-CoA isomerase, mitochondrial (ECH1) LDTP05724 20.00  LDD0201  Dihydrofolate reductase (DHFR) LDTP01769 20.00  LDD0201  Dipeptidyl peptidase 1 (CTSC) LDTP04572 15.65  LDD0201  DNA (cytosine-5)-methyltransferase 1 (DNMT1) LDTP03350 10.81  LDD0201  E3 ubiquitin-protein ligase MARCHF5 (MARCHF5) LDTP12757 12.21  LDD0201  E3 ubiquitin-protein ligase Midline-1 (MID1) LDTP00611 12.45  LDD0201  E3 ubiquitin-protein ligase RING2 (RNF2) LDTP10877 11.55  LDD0201  E3 ubiquitin-protein ligase UHRF1 (UHRF1) LDTP10845 6.33  LDD0201  ER degradation-enhancing alpha-mannosidase-like protein 3 (EDEM3) LDTP11558 20.00  LDD0202  ERO1-like protein alpha (ERO1A) LDTP10386 11.74  LDD0202  Ethanolamine kinase 1 (ETNK1) LDTP12197 20.00  LDD0201  Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (GSPT1) LDTP02770 7.72  LDD0202  FAST kinase domain-containing protein 5, mitochondrial (FASTKD5) LDTP07979 20.00  LDD0201  Ferrochelatase, mitochondrial (FECH) LDTP03198 20.00  LDD0201  Flavin reductase (NADPH) (BLVRB) LDTP03511 20.00  LDD0201  Gamma-glutamyl hydrolase (GGH) LDTP09886 20.00  LDD0201  Gamma-interferon-inducible lysosomal thiol reductase (IFI30) LDTP02651 20.00  LDD0201  Glutathione hydrolase 7 (GGT7) LDTP13367 15.35  LDD0202  Glutathione S-transferase omega-1 (GSTO1) LDTP05128 6.51  LDD0203  Helicase-like transcription factor (HLTF) LDTP06139 12.14  LDD0201  Histone-lysine N-methyltransferase 2C (KMT2C) LDTP09186 20.00  LDD0201  Histone-lysine N-methyltransferase 2D (KMT2D) LDTP00408 20.00  LDD0201  Histone-lysine N-methyltransferase NSD2 (NSD2) LDTP01759 20.00  LDD0201  Inactive hydroxysteroid dehydrogenase-like protein 1 (HSDL1) LDTP06787 20.00  LDD0201  Long-chain-fatty-acid--CoA ligase 1 (ACSL1) LDTP03662 11.50  LDD0203  Lysine-specific demethylase 3B (KDM3B) LDTP07982 11.60  LDD0201  Lysine-specific histone demethylase 1A (KDM1A) LDTP00957 20.00  LDD0201  Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 19.58  LDD0201  Lysosomal protective protein (CTSA) LDTP02505 20.00  LDD0201  N-acetylglucosamine-6-sulfatase (GNS) LDTP02799 20.00  LDD0201  NAD kinase 2, mitochondrial (NADK2) LDTP06839 12.09  LDD0201  NADH-ubiquinone oxidoreductase 75 kDa subunit, mitochondrial (NDUFS1) LDTP03433 7.16  LDD0201  Nucleoside diphosphate kinase 3 (NME3) LDTP05795 20.00  LDD0202  Palmitoyl-protein thioesterase 1 (PPT1) LDTP04388 20.00  LDD0201  Peptidyl-prolyl cis-trans isomerase FKBP8 (FKBP8) LDTP06104 6.05  LDD0202  Peptidyl-tRNA hydrolase 2, mitochondrial (PTRH2) LDTP13989 11.51  LDD0201  Peroxiredoxin-4 (PRDX4) LDTP05773 7.16  LDD0202  Phosphatidylserine decarboxylase proenzyme, mitochondrial (PISD) LDTP13220 20.00  LDD0203  Phosphatidylserine synthase 1 (PTDSS1) LDTP04203 20.00  LDD0201  Pro-cathepsin H (CTSH) LDTP02366 20.00  LDD0201  Probable serine carboxypeptidase CPVL (CPVL) LDTP15988 20.00  LDD0201  Proteasome subunit beta type-7 (PSMB7) LDTP10862 14.63  LDD0201  Protein disulfide-isomerase (P4HB) LDTP02188 7.08  LDD0202  Protein disulfide-isomerase A3 (PDIA3) LDTP03521 18.04  LDD0202  Protein disulfide-isomerase A4 (PDIA4) LDTP02677 17.33  LDD0202  Protein disulfide-isomerase A6 (PDIA6) LDTP06314 16.45  LDD0202  Putative transferase CAF17, mitochondrial (IBA57) LDTP07110 15.86  LDD0201  Regulator of nonsense transcripts 1 (UPF1) LDTP09921 20.00  LDD0201  Retinal dehydrogenase 2 (ALDH1A2) LDTP01419 20.00  LDD0201  Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 17.93  LDD0201  Retinol dehydrogenase 11 (RDH11) LDTP09364 20.00  LDD0202  S-adenosylmethionine decarboxylase proenzyme (AMD1) LDTP02918 10.01  LDD0203  Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (ATP2A2) LDTP02860 11.72  LDD0201  Secernin-2 (SCRN2) LDTP15725 11.87  LDD0201  Secernin-3 (SCRN3) LDTP17022 1.92  LDD0211  Signal peptidase complex subunit 2 (SPCS2) LDTP06270 19.96  LDD0202  Sterol carrier protein 2 (SCP2) LDTP03163 18.96  LDD0201  Sterol O-acyltransferase 1 (SOAT1) LDTP03769 6.91  LDD0203  Thiol S-methyltransferase TMT1A (TMT1A) LDTP12056 20.00  LDD0201  Thioredoxin domain-containing protein 12 (TXNDC12) LDTP01707 18.87  LDD0202  Thioredoxin domain-containing protein 5 (TXNDC5) LDTP09067 11.17  LDD0202  Thioredoxin-related transmembrane protein 1 (TMX1) LDTP11874 16.63  LDD0202  Threonine--tRNA ligase, mitochondrial (TARS2) LDTP11319 7.98  LDD0201  Threonylcarbamoyladenosine tRNA methylthiotransferase (CDKAL1) LDTP07227 20.00  LDD0202  Thymidine kinase, cytosolic (TK1) LDTP02022 12.10  LDD0202  Thymidylate synthase (TYMS) LDTP02055 14.33  LDD0203  TNF receptor-associated factor 6 (TRAF6) LDTP14064 13.19  LDD0202  Transcription intermediary factor 1-beta (TRIM28) LDTP05808 15.09  LDD0201  Trimethyllysine dioxygenase, mitochondrial (TMLHE) LDTP12679 11.79  LDD0203  Tripeptidyl-peptidase 1 (TPP1) LDTP00428 20.00  LDD0201  V-type proton ATPase catalytic subunit A (ATP6V1A) LDTP03859 8.11  LDD0203  ------------------------------------------------------------------------------------ ⏷ Show the Full List of 94 Enzyme
26 Transporter and channel Competed by This Competitor Target Name Target ID Binding Ratio Interaction ID Chloride channel CLIC-like protein 1 (CLCC1) LDTP10804 12.54  LDD0202  Cytochrome c oxidase subunit 7A2, mitochondrial (COX7A2) LDTP02724 11.80  LDD0201  Extended synaptotagmin-1 (ESYT1) LDTP11161 10.62  LDD0202  H(+)/Cl(-) exchange transporter 7 (CLCN7) LDTP04463 20.00  LDD0201  High affinity cationic amino acid transporter 1 (SLC7A1) LDTP03559 11.53  LDD0202  High affinity copper uptake protein 1 (SLC31A1) LDTP00636 20.00  LDD0201  Lysosome membrane protein 2 (SCARB2) LDTP06034 20.00  LDD0203  MFS-type transporter SLC18B1 (SLC18B1) LDTP07462 20.00  LDD0201  Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 7.56  LDD0203  Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 14.68  LDD0201  NPC intracellular cholesterol transporter 1 (NPC1) LDTP00541 11.78  LDD0201  Nuclear pore complex protein Nup153 (NUP153) LDTP04309 16.80  LDD0202  Nuclear pore complex protein Nup160 (NUP160) LDTP05642 10.50  LDD0201  Nuclear pore complex protein Nup50 (NUP50) LDTP13498 6.36  LDD0202  Prolactin regulatory element-binding protein (PREB) LDTP12272 20.00  LDD0201  Prosaposin (PSAP) LDTP02215 20.00  LDD0201  Protein ELYS (AHCTF1) LDTP09742 20.00  LDD0202  Signal recognition particle 19 kDa protein (SRP19) LDTP02330 11.05  LDD0202  Solute carrier family 15 member 4 (SLC15A4) LDTP08926 20.00  LDD0203  Solute carrier family 49 member 4 (SLC49A4) LDTP10816 20.00  LDD0201  SUN domain-containing protein 1 (SUN1) LDTP01454 16.88  LDD0202  TBC1 domain family member 4 (TBC1D4) LDTP00958 5.99  LDD0202  Transferrin receptor protein 1 (TFRC) LDTP01969 6.74  LDD0201  Transport and Golgi organization protein 1 homolog (MIA3) LDTP07002 13.36  LDD0202  Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 9.48  LDD0201  Voltage-dependent anion-selective channel protein 3 (VDAC3) LDTP13824 5.23  LDD0201  ------------------------------------------------------------------------------------ ⏷ Show the Full List of 26 Transporter and channel
4 Transcription factor Competed by This Competitor Target Name Target ID Binding Ratio Interaction ID Leucine-rich repeat flightless-interacting protein 1 (LRRFIP1) LDTP06748 10.48  LDD0202  Nascent polypeptide-associated complex subunit alpha, muscle-specific form (NACA) LDTP14411 5.69  LDD0201  Paraspeckle component 1 (PSPC1) LDTP09694 20.00  LDD0201  PHD finger-like domain-containing protein 5A (PHF5A) LDTP08006 20.00  LDD0201  ------------------------------------------------------------------------------------
4 Immunoglobulin Competed by This Competitor Target Name Target ID Binding Ratio Interaction ID Basigin (BSG) LDTP03772 15.98  LDD0201  HLA class I histocompatibility antigen, A alpha chain (HLA-A) LDTP02040 12.57  LDD0202  HLA class I histocompatibility antigen, B alpha chain (HLA-B) LDTP01913 12.57  LDD0202  HLA class I histocompatibility antigen, C alpha chain (HLA-C) LDTP02491 16.37  LDD0202  ------------------------------------------------------------------------------------
43 Other Competed by This Competitor Target Name Target ID Binding Ratio Interaction ID A-kinase anchor protein 1, mitochondrial (AKAP1) LDTP09837 17.35  LDD0202  Ataxin-2-like protein (ATXN2L) LDTP09655 11.64  LDD0202  BAG family molecular chaperone regulator 5 (BAG5) LDTP13507 20.00  LDD0201  BCAS3 microtubule associated cell migration factor (BCAS3) LDTP12001 20.00  LDD0201  BRCA1-associated ATM activator 1 (BRAT1) LDTP07598 1.02  LDD0211  BSD domain-containing protein 1 (BSDC1) LDTP16116 20.00  LDD0202  Cell cycle and apoptosis regulator protein 2 (CCAR2) LDTP08760 11.25  LDD0201  Coatomer subunit beta' (COPB2) LDTP03767 10.41  LDD0201  Cytoskeleton-associated protein 5 (CKAP5) LDTP06021 1.12  LDD0211  Disks large-associated protein 5 (DLGAP5) LDTP06378 15.56  LDD0202  Emerin (EMD) LDTP04356 8.97  LDD0202  Four and a half LIM domains protein 1 (FHL1) LDTP05961 12.72  LDD0201  Fragile X messenger ribonucleoprotein 1 (FMR1) LDTP05501 11.42  LDD0201  Gamma-taxilin (TXLNG) LDTP12640 6.76  LDD0202  GPI transamidase component PIG-S (PIGS) LDTP10799 20.00  LDD0201  Heme-binding protein 1 (HEBP1) LDTP16078 13.94  LDD0203  Heterogeneous nuclear ribonucleoprotein H3 (HNRNPH3) LDTP03614 1.28  LDD0211  Host cell factor 1 (HCFC1) LDTP04434 5.49  LDD0201  Inner nuclear membrane protein Man1 (LEMD3) LDTP13913 7.33  LDD0202  Kelch-like ECH-associated protein 1 (KEAP1) LDTP06051 20.00  LDD0203  Nascent polypeptide-associated complex subunit alpha (NACA) LDTP05977 5.69  LDD0201  Neudesin (NENF) LDTP13630 15.60  LDD0201  Non-histone chromosomal protein HMG-17 (HMGN2) LDTP02102 5.24  LDD0201  Nucleolar protein 11 (NOL11) LDTP16017 10.30  LDD0201  Oxysterol-binding protein 1 (OSBP) LDTP03151 9.48  LDD0202  Paired amphipathic helix protein Sin3a (SIN3A) LDTP10823 20.00  LDD0201  Protein IMPACT (IMPACT) LDTP13088 9.39  LDD0202  Protein PRRC2C (PRRC2C) LDTP14085 20.00  LDD0202  Protein transport protein Sec16A (SEC16A) LDTP00512 20.00  LDD0202  Receptor expression-enhancing protein 5 (REEP5) LDTP05257 0.96  LDD0211  Reticulon-3 (RTN3) LDTP01522 20.00  LDD0202  Reticulon-4 (RTN4) LDTP12412 6.04  LDD0203  Ribosome-binding protein 1 (RRBP1) LDTP13044 10.50  LDD0203  RNA-binding protein FXR1 (FXR1) LDTP04395 20.00  LDD0201  Scaffold attachment factor B1 (SAFB) LDTP06385 7.68  LDD0201  Sequestosome-1 (SQSTM1) LDTP05898 20.00  LDD0201  Small ribosomal subunit protein mS25 (MRPS25) LDTP14787 20.00  LDD0201  Stromal membrane-associated protein 1 (SMAP1) LDTP08639 7.79  LDD0202  Suppressor of SWI4 1 homolog (PPAN) LDTP12396 20.00  LDD0201  Telomere-associated protein RIF1 (RIF1) LDTP07205 11.91  LDD0202  Tetratricopeptide repeat protein 1 (TTC1) LDTP15840 9.38  LDD0202  Tetratricopeptide repeat protein 38 (TTC38) LDTP19372 20.00  LDD0201  Zinc finger CCCH domain-containing protein 14 (ZC3H14) LDTP07602 14.36  LDD0201  ------------------------------------------------------------------------------------ ⏷ Show the Full List of 43 Other

Experiment 1 Reporting the Labelling Profiles of This Probe				REF [1]
Probe concentration	0.1 mM
Quantitative Method	SILAC
Competitor Name	C45
Competitor Concentration	0.1 mM
In Vitro Experiment Model	Model Type	Living cell
	Derived Tissue	Peripheral blood
	Disease Model	Normal
	Model Name	Human normal cells (HEK-293T)
Interaction Atlas ID	LDD0201		Download The Altas
Experiment 2 Reporting the Labelling Profiles of This Probe				REF [1]
Probe concentration	1 uM
Quantitative Method	SILAC
Competitor Name	C45
Competitor Concentration	1 uM
In Vitro Experiment Model	Model Type	Cell lysate
	Derived Tissue	Peripheral blood
	Disease Model	Normal
	Model Name	Human normal cell lysate (HEK-293T)
Interaction Atlas ID	LDD0211		Download The Altas

Experiment 1 Reporting the Labelling Profiles of This Probe				REF [1]
Probe concentration	1 mM
Quantitative Method	SILAC
Competitor Name	C45
Competitor Concentration	1 mM
In Vitro Experiment Model	Model Type	Living cell
	Derived Tissue	Peripheral blood
	Disease Model	Normal
	Model Name	Human normal cells (HEK-293T)
Interaction Atlas ID	LDD0202		Download The Altas

Experiment 1 Reporting the Labelling Profiles of This Probe				REF [1]
Probe concentration	1 mM
Quantitative Method	SILAC
Competitor Name	C45
Competitor Concentration	1 mM
In Vitro Experiment Model	Model Type	Living cell
	Derived Tissue	Peripheral blood
	Disease Model	Normal
	Model Name	Human normal cells (HEK-293T)
Interaction Atlas ID	LDD0203		Download The Altas

1	Discovery of Potent and Selective Inhibitors against Protein-Derived Electrophilic Cofactors. J Am Chem Soc. 2022 Mar 30;144(12):5377-5388. doi: 10.1021/jacs.1c12748. Epub 2022 Mar 2.