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Canertinib

E3L000031
Internal ID: BDB000031
Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835 Dock with P51617 Dock with Q13233 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB000031/BDB000031.sdf
Basic Properties
Compound ID
E3L000031
Internal ID
BDB000031
Molecular formula
C24H25ClFN5O3
Molecular weight
485.947000
Exact mass
485.162996
XLogP
4.3915
TPSA
88.6100
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
Kd unknown 450.00000000 nM
7 activity record(s) imported
InChIKey
OMZCMEYTWSXEPZ-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
Aliases
BDBM4779 (preferred) Canertinib (source_name) BDBM4779 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM4779 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM4779 medium
; target=Serine/threonine-protein kinase LATS1
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM4779 medium
; target=Interleukin-1 receptor-associated kinase 1
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM4779 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM4779 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM4779 Open - 10.1038/nbt.1990; 10.1038/nbt1358 PMID: 22037378; 18183025
PubChem CID156414 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000031/BDB000031.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000031/BDB000031.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000031/BDB000031.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000031/BDB000031.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000031/BDB000031.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM4779 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM4779 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM4779 Kd 6700 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM4779 Kd 450 nM Moderate DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM4779 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM4779 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM4779 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1