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BDBM116906

E3L005075
Internal ID: BDB005075
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005075/BDB005075.sdf
Basic Properties
Compound ID
E3L005075
Internal ID
BDB005075
Molecular formula
C26H23N5O4
Molecular weight
469.501000
Exact mass
469.175004
XLogP
3.3056
TPSA
149.4300
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 36.00000000 nM
1 activity record(s) imported
InChIKey
WAGMGFBPNPADDU-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Nc2cccc(CNc3c(C(N)=O)cnc4c(C(N)=O)cccc34)c2)cc1
Aliases
BDBM116906 (preferred) 4-[[3-[(4-Methoxybenzoyl)amino]phenyl]methylamino]quinoline-3,8-dicarboxamide (source_name) BDBM116906 (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:BDBM116906 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116906 Open - 10.7270/Q21G0JZX
PubChem CID66762262 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2cccc(CNc3c(C(N)=O)cnc4c(C(N)=O)cccc34)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005075/BDB005075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005075/BDB005075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005075/BDB005075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005075/BDB005075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005075/BDB005075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116906 IC50 36 nM High DOI: 10.7270/Q21G0JZX 1