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BDBM116523

E3L004735
Internal ID: BDB004735
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004735/BDB004735.sdf
Basic Properties
Compound ID
E3L004735
Internal ID
BDB004735
Molecular formula
C25H22F2N6O2
Molecular weight
476.487000
Exact mass
476.177230
XLogP
3.6318
TPSA
122.0300
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
JKUFJTIKVQADGJ-UHFFFAOYSA-N
SMILES
CNCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2c(F)cccc2F)c1
Aliases
BDBM116523 (preferred) 4-[[1-[3-[(2,6-Difluorobenzoyl)amino]phenyl]-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide (source_name) BDBM116523 (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:BDBM116523 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116523 Open - 10.7270/Q21G0JZX
PubChem CID46869520 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2c(F)cccc2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004735/BDB004735.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004735/BDB004735.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004735/BDB004735.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004735/BDB004735.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004735/BDB004735.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116523 IC50 1 nM Very high DOI: 10.7270/Q21G0JZX 1