Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0166
Competitor Name
Afatinib
Synonyms
Afatinib; 439081-18-2; 850140-72-6; Tovok; BIBW2992; Tomtovok; BIBW 2992; BIBW-2992; Afatinib (BIBW2992); (S,E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide; (E/Z)-Afatinib; afatinibum; BIBW2992 (Tovok); Afatinib free base; NSC-750691; UNII-41UD74L59M; Afatinib, Free Base; (S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide; CHEBI:61390; 41UD74L59M; N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-2-Butenamide; (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide; CHEMBL1173655; DTXSID20893451; 850140-72-6 (free base); NSC750691; (2E)-N-(4-(3-chloro-4-fluoroanilino)-7-(((3S)-oxolan-3-yl)oxy)quinoxazolin-6-yl)-4-(dimethylamino)but-2-enamide; (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide; (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide; S1011; AFATINIB (MART.); AFATINIB [MART.]; (S,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide; 2-Butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)-4-(dimethylamino)-, (2E)-; (S,E)-N-(4-((3-chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide.; 2-Butenamide, N-[4-[(3-chloro-4-fluorophenyl)amino]-7-[[(3S)-tetrahydro-3-furanyl]oxy]-6-quinazolinyl]-4-(dimethylamino)-, (2E)-; Afatinib [USAN]; Afatinib [USAN:INN]; MFCD12407405; Afatinib- Bio-X; Afatinib E-Isomer; (2E)-N-(4-((3-chloro-4-fluorophenyl)amino)-7-((3S)-tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide; (E)-4-dimethylamino-but-2-enoic acid-(4-(3-chloro-4-fluoro-phenylamino)-7-((S)-tetrahydrofuran-3-yloxy)-quinazolin-6-yl)-amide; (E)-4-Dimethylamino-but-2-enoic acid-[4-(3-chloro-4-fluoro-phenylamino)-7-((S)-tetrahydrofuran-3-yloxy)-quinazolin-6-yl]-amide; BIBW2992,Afatinib; Afatinib (USAN/INN); AFATINIB [INN]; AFATINIB [MI]; AFATINIB [VANDF]; AFATINIB [WHO-DD]; MLS006010000; EX-A065A; GTPL5667; CHEBI:94698; EX-A065; L01XE13; ULXXDDBFHOBEHA-CWDCEQMOSA-N; BCPP000338; DTXCID301323466; BCP01779; BDBM50322823; HY-10261B; NSC799327; Afatinib(cis-trans isomerismtautomers); AKOS015850681; AKOS015904219; AKOS025149636; BCP9000407; CCG-264776; DB08916; EX-8656; NSC-799327; NCGC00185000-01; NCGC00185000-22; NCGC00185000-23; (2e)-n-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3s)-tetrahydro-3-furanyl)oxy)-6-quinazolinyl)-4-(dimethylamino)-2-butenamide; (E)-N-[4-(3-chloro-4-fluoro-anilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]-4-(dimethylamino)but-2-enamide; 2-butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-(((3S)-tetrahydro-3-furanyl)oxy)- 6-quinazolinyl)-4-(dimethylamino)-, (2E)-; AC-26079; AC-27018; AM808098; AS-80916; BA164141; DS-14172; SMR004701084; CS-0020030; NS00077621; SW219248-1; A15572; D09724; AB01565886_02; EN300-6487482; EN300-19625328; SR-01000941576; J-500781; J-502300; Q4688818; SR-01000941576-1; BRD-K66175015-001-01-7; Z2568727518; (E)-4-dimethylamino-but-2-enoic acid-(4-(3-chloro-4-fluoro-phenylamino)-7-((S)-tetrahydrofuran-3-yloxy)-quinazolin-6yl)-amide; (R,E)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide; (S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahydrofuran-3-yloxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide; N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 485.9
Lipid-water partition coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C24H25ClFN5O3
IUPAC Name
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
Canonical SMILES
CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4
InChI
InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
InChIKey
ULXXDDBFHOBEHA-CWDCEQMOSA-N

The Competitor Interaction Atlas

Probe(s) Related This Competitor

ABPP Probe
Click To Hide/Show 3 Probe Related to This Competitor
Probe Name Structure Concentration Cell-system Ref
AF-1
 Probe Info  		0.1 uM Human skin squamous cell carcinoma cells (A431) [1]
AF-2
 Probe Info  		0.1 uM Human skin squamous cell carcinoma cells (A431) [1]
P3
 Probe Info  		. Human skin squamous cell carcinoma cells (A431) [2]

Target(s) List of this Competitor

23 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Aconitate hydratase, mitochondrial (ACO2) LDTP10982 10.00  LDD0422 
Adenosylhomocysteinase (AHCY) LDTP03242 1.52  LDD0421 
Aspartate aminotransferase, mitochondrial (GOT2) LDTP01783 2.74  LDD0421 
Creatine kinase U-type, mitochondrial (CKMT1A; CKMT1B) LDTP02622 1.57  LDD0421 
DNA topoisomerase 3-alpha (TOP3A) LDTP05885 2.32  LDD0421 
Dual specificity protein phosphatase 19 (DUSP19) LDTP09539 2.04  LDD0421 
Elongation factor 2 (EEF2) LDTP02672 2.20  LDD0421 
Epidermal growth factor receptor (EGFR) LDTP01785 3.61  LDD0421 
Glycogen phosphorylase, brain form (PYGB) LDTP02552 1.99  LDD0422 
Heat shock cognate 71 kDa protein (HSPA8) LDTP02541 10.00  LDD0421 
Long-chain-fatty-acid--CoA ligase 1 (ACSL1) LDTP03662 2.20  LDD0456 
Lysophospholipid acyltransferase 5 (LPCAT3) LDTP07504 2.33  LDD0421 
Myosin-9 (MYH9) LDTP03764 2.25  LDD0456 
Nucleoside diphosphate kinase A (NME1) LDTP02796 2.65  LDD0456 
Phosphoglycerate mutase 1 (PGAM1) LDTP02963 1.62  LDD0422 
Probable ATP-dependent RNA helicase DDX5 (DDX5) LDTP02924 10.00  LDD0422 
Pyrroline-5-carboxylate reductase 1, mitochondrial (PYCR1) LDTP03644 3.39  LDD0421 
Ras-related protein Rab-1B (RAB1B) LDTP11733 10.00  LDD0421 
Signal peptidase complex subunit 1 (SPCS1) LDTP14229 1.93  LDD0421 
Small ribosomal subunit protein uS3 (RPS3) LDTP03223 1.69  LDD0422 
Tubulin--tyrosine ligase-like protein 12 (TTLL12) LDTP06067 2.21  LDD0421 
Very long chain fatty acid elongase 1 (ELOVL1) LDTP11311 2.35  LDD0421 
Very-long-chain enoyl-CoA reductase (TECR) LDTP12867 10.00  LDD0421 
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⏷ Show the Full List of 23 Enzyme
2 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Spectrin beta chain, non-erythrocytic 1 (SPTBN1) LDTP05273 1.66  LDD0421 
Splicing factor, arginine/serine-rich 19 (SCAF1) LDTP12030 10.00  LDD0421 
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1 Transcription factor Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Zinc finger protein 736 (ZNF736) LDTP18926 2.23; 5.96  LDD0421 
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43 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Endothelin-2 (EDN2) LDTP03076 1.88  LDD0421 
Eukaryotic peptide chain release factor subunit 1 (ETF1) LDTP04993 10.00  LDD0421 
Ezrin (EZR) LDTP02779 4.54  LDD0421 
Heterogeneous nuclear ribonucleoprotein U (HNRNPU) LDTP05259 2.84  LDD0422 
Histone H1.2 (H1-2) LDTP02845 3.58  LDD0421 
Histone H4 (H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16) LDTP05004 1.59  LDD0422 
Keratin, type I cytoskeletal 10 (KRT10) LDTP02674 3.02  LDD0421 
Keratin, type I cytoskeletal 14 (KRT14) LDTP01930 1.96  LDD0422 
Keratin, type I cytoskeletal 9 (KRT9) LDTP03755 3.53  LDD0422 
Keratin, type II cytoskeletal 1 (KRT1) LDTP02031 1.88  LDD0421 
Keratin, type II cytoskeletal 2 epidermal (KRT2) LDTP03792 2.83  LDD0421 
Keratin, type II cytoskeletal 5 (KRT5) LDTP02676 1.98  LDD0421 
Keratin, type II cytoskeletal 6A (KRT6A) LDTP01931 1.59  LDD0422 
Keratinocyte proline-rich protein (KPRP) LDTP07136 3.05  LDD0421 
Large ribosomal subunit protein eL13 (RPL13) LDTP03354 1.54  LDD0421 
Large ribosomal subunit protein eL18 (RPL18) LDTP05509 1.63  LDD0421 
Large ribosomal subunit protein eL30 (RPL30) LDTP05021 1.89  LDD0421 
Large ribosomal subunit protein eL34 (RPL34) LDTP04233 1.73  LDD0421 
Large ribosomal subunit protein eL8 (RPL7A) LDTP04990 1.58  LDD0421 
Large ribosomal subunit protein uL1 (RPL10A) LDTP05024 1.60  LDD0421 
Large ribosomal subunit protein uL15 (RPL27A) LDTP04105 1.75  LDD0422 
Large ribosomal subunit protein uL30 (RPL7) LDTP02944 1.58  LDD0421 
Large ribosomal subunit protein uL5 (RPL11) LDTP05026 2.21  LDD0422 
LIM and SH3 domain protein 1 (LASP1) LDTP06220 3.34  LDD0421 
Luc7-like protein 3 (LUC7L3) LDTP01534 3.35  LDD0421 
Lymphocyte antigen 6D (LY6D) LDTP06086 10.00  LDD0421 
MAP kinase-activating death domain protein (MADD) LDTP09699 9.61  LDD0422 
Paxillin (PXN) LDTP04226 2.48  LDD0421 
Pleiotropic regulator 1 (PLRG1) LDTP00827 1.66  LDD0421 
Pre-mRNA-splicing factor 38A (PRPF38A) LDTP09033 3.79  LDD0422 
Putative ribosomal protein eL39-like 5 (RPL39P5) LDTP19326 2.29  LDD0422 
Rho GDP-dissociation inhibitor 1 (ARHGDIA) LDTP04510 1.91  LDD0421 
Small ribosomal subunit protein eS1 (RPS3A) LDTP04913 2.50  LDD0421 
Small ribosomal subunit protein eS17 (RPS17) LDTP02302 1.71  LDD0421 
Small ribosomal subunit protein eS27 (RPS27) LDTP03987 1.64  LDD0421 
Small ribosomal subunit protein uS10 (RPS20) LDTP04880 2.09  LDD0421 
Small ribosomal subunit protein uS12 (RPS23) LDTP04971 2.75  LDD0422 
Small ribosomal subunit protein uS13 (RPS18) LDTP04972 2.27  LDD0421 
Small ribosomal subunit protein uS7 (RPS5) LDTP04110 10.00  LDD0421 
Small ribosomal subunit protein uS9 (RPS16) LDTP04966 10.00  LDD0422 
SURP and G-patch domain-containing protein 2 (SUGP2) LDTP08578 10.00  LDD0422 
Transcriptional activator MN1 (MN1) LDTP05627 4.06  LDD0422 
Ubiquitin-ribosomal protein eS31 fusion protein (RPS27A) LDTP05033 1.54  LDD0421 
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⏷ Show the Full List of 43 Other

Full Information of The Labelling Profiles of This Competitor

Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 0.1 uM
Quantitative Method LFQ
Competitor Name Afatinib
Competitor Concentration 0.5 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Skin
Disease Model Skin squamous cell carcinoma [ICD-11:2C31]
Model Name Human skin squamous cell carcinoma cells (A431)
Interaction Atlas ID  LDD0421  Download The Altas
  
Experiment 2 Reporting the Labelling Profiles of This Probe
REF [2]
Quantitative Method LFQ
Competitor Name Afatinib
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Skin
Disease Model Skin squamous cell carcinoma [ICD-11:2C31]
Model Name Human skin squamous cell carcinoma cells (A431)
Interaction Atlas ID  LDD0456  Download The Altas
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 0.1 uM
Quantitative Method LFQ
Competitor Name Afatinib
Competitor Concentration 0.5 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Skin
Disease Model Skin squamous cell carcinoma [ICD-11:2C31]
Model Name Human skin squamous cell carcinoma cells (A431)
Interaction Atlas ID  LDD0422  Download The Altas
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [2]
Quantitative Method SILAC
Competitor Name Afatinib
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Skin
Disease Model Skin squamous cell carcinoma [ICD-11:2C31]
Model Name Human skin squamous cell carcinoma cells (A431)
Interaction Atlas ID  LDD0457  Download The Altas

References

1 Minimalist linkers suitable for irreversible inhibitors in simultaneous proteome profiling, live-cell imaging and drug screening. Chem Commun (Camb). 2019 Jan 15;55(6):834-837. doi: 10.1039/c8cc08685k.
2 Comparison of Different Competitive Proteome Profiling Approaches in Target Identification of Covalent Inhibitors. Chembiochem. 2022 Dec 16;23(24):e202200389. doi: 10.1002/cbic.202200389. Epub 2022 Nov 22.