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Selumetinib

E3L053824
Internal ID: BDB053824
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/BDB053824/BDB053824.sdf
Basic Properties
Compound ID
E3L053824
Internal ID
BDB053824
Molecular formula
C17H15BrClFN4O3
Molecular weight
457.687000
Exact mass
456.000008
XLogP
3.5256
TPSA
88.4100
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
Kd > 10000.00000000 nM
5 activity record(s) imported
InChIKey
CYOHGALHFOKKQC-UHFFFAOYSA-N
SMILES
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
Aliases
BDBM50355497 (preferred) Selumetinib (source_name) BDBM50355497 (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:BDBM50355497 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50355497 medium
; target=Serine/threonine-protein kinase LATS1
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50355497 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:BDBM50355497 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:BDBM50355497 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50355497 Open - 10.1038/nbt.1990 PMID: 22037378
PubChem CID10127622 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053824/BDB053824.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053824/BDB053824.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053824/BDB053824.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053824/BDB053824.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053824/BDB053824.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50355497 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50355497 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50355497 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM50355497 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM50355497 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1