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BDBM116682

E3L004868
Internal ID: BDB004868
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004868/BDB004868.sdf
Basic Properties
Compound ID
E3L004868
Internal ID
BDB004868
Molecular formula
C26H26N6O2
Molecular weight
454.534000
Exact mass
454.211724
XLogP
3.6547
TPSA
113.2400
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 22.00000000 nM
1 activity record(s) imported
InChIKey
LMRPRHDIQPVMID-UHFFFAOYSA-N
SMILES
CN(C)Cc1cccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1
Aliases
BDBM116682 (preferred) 4-[[3-[[3-[(Dimethylamino)methyl]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116682 (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:BDBM116682 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116682 Open - 10.7270/Q21G0JZX
PubChem CID66762531 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1cccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004868/BDB004868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004868/BDB004868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004868/BDB004868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004868/BDB004868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004868/BDB004868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116682 IC50 22 nM High DOI: 10.7270/Q21G0JZX 1