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BDBM116535

E3L004747
Internal ID: BDB004747
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004747/BDB004747.sdf
Basic Properties
Compound ID
E3L004747
Internal ID
BDB004747
Molecular formula
C26H25F3N6O3
Molecular weight
526.519000
Exact mass
526.194023
XLogP
4.2234
TPSA
131.2600
HBA / HBD
7 / 4
Rotatable bonds
9
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 0.17000000 nM
1 activity record(s) imported
InChIKey
BZNBRLIMNHJECW-UHFFFAOYSA-N
SMILES
CNCC(Nc1ccccc(C(N)=O)cncn1)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
Aliases
BDBM116535 (preferred) 10-[[2-(Methylamino)-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]ethyl]amino]-1,3-diazecine-5-carboxamide (source_name) BDBM116535 (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:BDBM116535 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116535 Open - 10.7270/Q21G0JZX
PubChem CID68080782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCC(Nc1ccccc(C(N)=O)cncn1)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004747/BDB004747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004747/BDB004747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004747/BDB004747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004747/BDB004747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004747/BDB004747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116535 IC50 0.17 nM Very high DOI: 10.7270/Q21G0JZX 1