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BDBM116860

E3L005029
Internal ID: BDB005029
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005029/BDB005029.sdf
Basic Properties
Compound ID
E3L005029
Internal ID
BDB005029
Molecular formula
C23H23F2N5O2
Molecular weight
439.466000
Exact mass
439.181981
XLogP
4.2757
TPSA
110.0000
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1.80000000 nM
1 activity record(s) imported
InChIKey
PQSAXJVMRVYGLM-UHFFFAOYSA-N
SMILES
CCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C2CC(F)(F)C2)c1
Aliases
BDBM116860 (preferred) 4-[1-[3-[(3,3-Difluorocyclobutanecarbonyl)amino]phenyl]propylamino]quinazoline-8-carboxamide (source_name) BDBM116860 (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:BDBM116860 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116860 Open - 10.7270/Q21G0JZX
PubChem CID66763024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C2CC(F)(F)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005029/BDB005029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005029/BDB005029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005029/BDB005029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005029/BDB005029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005029/BDB005029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116860 IC50 1.8 nM Very high DOI: 10.7270/Q21G0JZX 1