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BDBM116988

E3L005157
Internal ID: BDB005157
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005157/BDB005157.sdf
Basic Properties
Compound ID
E3L005157
Internal ID
BDB005157
Molecular formula
C24H19F2N5O3
Molecular weight
463.444000
Exact mass
463.145596
XLogP
3.8799
TPSA
119.2300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 0.11000000 nM
1 activity record(s) imported
InChIKey
ITKXNAMPORNHCX-UHFFFAOYSA-N
SMILES
COc1cc(F)c(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c(F)c1
Aliases
BDBM116988 (preferred) 4-[[3-[(2,6-Difluoro-4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116988 (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:BDBM116988 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116988 Open - 10.7270/Q21G0JZX
PubChem CID66763336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(F)c(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005157/BDB005157.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005157/BDB005157.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005157/BDB005157.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005157/BDB005157.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005157/BDB005157.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116988 IC50 0.11 nM Very high DOI: 10.7270/Q21G0JZX 1