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BDBM116580

E3L004784
Internal ID: BDB004784
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004784/BDB004784.sdf
Basic Properties
Compound ID
E3L004784
Internal ID
BDB004784
Molecular formula
C24H22BrN5O2
Molecular weight
492.377000
Exact mass
491.095687
XLogP
4.4901
TPSA
110.0000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 0.26000000 nM
1 activity record(s) imported
InChIKey
AKYGBXZKHJOPDB-UHFFFAOYSA-N
SMILES
CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C2=CCC(Br)C=C2)c1
Aliases
BDBM116580 (preferred) 4-[1-[3-[(4-Bromocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide (source_name) BDBM116580 (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:BDBM116580 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116580 Open - 10.7270/Q21G0JZX
PubChem CID68078603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C2=CCC(Br)C=C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004784/BDB004784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004784/BDB004784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004784/BDB004784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004784/BDB004784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004784/BDB004784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116580 IC50 0.26 nM Very high DOI: 10.7270/Q21G0JZX 1