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PDK1/AurA-IN-1

E3L047838
Internal ID: BDB047838
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047838/BDB047838.sdf
Basic Properties
Compound ID
E3L047838
Internal ID
BDB047838
Molecular formula
C33H24F2N6O4
Molecular weight
606.589000
Exact mass
606.182710
XLogP
4.5004
TPSA
137.9800
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 35.00000000 nM
3 activity record(s) imported
InChIKey
XCPMMIISBZJPHR-OXTLUBNBSA-N
SMILES
O=C1Nc2ccc(NC(=O)[C@H](NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c3ccccc3)cc2/C1=C/c1cnc[nH]1
Aliases
BDBM50185000 (preferred) PDK1/AurA-IN-1 (source_name) BDBM50185000 (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:BDBM50185000 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50185000 Open - 10.1016/j.ejmech.2021.113895; 10.7270/Q21Z48GP; 10.7270/Q2TT4W5V PMID: 34624821; 33721669; 32693295
PubChem CID124126397 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccc(NC(=O)[C@H](NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c3ccccc3)cc2/C1=C/c1cnc[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047838/BDB047838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047838/BDB047838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047838/BDB047838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047838/BDB047838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047838/BDB047838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50185000 IC50 35 nM High DOI: 10.7270/Q21Z48GP
PMID: 33721669 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50185000 IC50 35 nM High DOI: 10.7270/Q2TT4W5V
PMID: 32693295 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50185000 IC50 35 nM High DOI: 10.1016/j.ejmech.2021.113895
PMID: 34624821 		1