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BDBM116858

E3L005027
Internal ID: BDB005027
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005027/BDB005027.sdf
Basic Properties
Compound ID
E3L005027
Internal ID
BDB005027
Molecular formula
C23H24F3N5O2
Molecular weight
459.472000
Exact mass
459.188210
XLogP
3.9820
TPSA
110.0000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 1.60000000 nM
1 activity record(s) imported
InChIKey
LMBOMGUIBWYBDA-UHFFFAOYSA-N
SMILES
CC(Nc1ncnc2c(C(N)=O)cccc12)C1=CC(NC(=O)C2(C(F)(F)F)CCC2)=CCC1
Aliases
BDBM116858 (preferred) 4-[1-[3-[[1-(Trifluoromethyl)cyclobutanecarbonyl]amino]cyclohexa-1,3-dien-1-yl]ethylamino]quinazoline-8-carboxamide (source_name) BDBM116858 (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:BDBM116858 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116858 Open - 10.7270/Q21G0JZX
PubChem CID68078834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1ncnc2c(C(N)=O)cccc12)C1=CC(NC(=O)C2(C(F)(F)F)CCC2)=CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005027/BDB005027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005027/BDB005027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005027/BDB005027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005027/BDB005027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005027/BDB005027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116858 IC50 1.6 nM Very high DOI: 10.7270/Q21G0JZX 1