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BDBM116923

E3L005092
Internal ID: BDB005092
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005092/BDB005092.sdf
Basic Properties
Compound ID
E3L005092
Internal ID
BDB005092
Molecular formula
C25H26N6O2
Molecular weight
442.523000
Exact mass
442.211724
XLogP
1.6173
TPSA
113.2400
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 0.22000000 nM
1 activity record(s) imported
InChIKey
FTMVCBNREGWDGS-UHFFFAOYSA-N
SMILES
CN(C)c1cccc(C(=O)Nc2cccc(CNc3ncnc4c3=CCCC=4C(N)=O)c2)c1
Aliases
BDBM116923 (preferred) 4-[[3-[[3-(Dimethylamino)benzoyl]amino]phenyl]methylamino]-6,7-dihydroquinazoline-8-carboxamide (source_name) BDBM116923 (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:BDBM116923 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116923 Open - 10.7270/Q21G0JZX
PubChem CID68078860 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1cccc(C(=O)Nc2cccc(CNc3ncnc4c3=CCCC=4C(N)=O)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005092/BDB005092.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005092/BDB005092.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005092/BDB005092.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005092/BDB005092.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005092/BDB005092.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116923 IC50 0.22 nM Very high DOI: 10.7270/Q21G0JZX 1