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BDBM116910

E3L005079
Internal ID: BDB005079
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005079/BDB005079.sdf
Basic Properties
Compound ID
E3L005079
Internal ID
BDB005079
Molecular formula
C29H36N6O3
Molecular weight
516.646000
Exact mass
516.284889
XLogP
3.6844
TPSA
125.6300
HBA / HBD
8 / 4
Rotatable bonds
13
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 9.80000000 nM
1 activity record(s) imported
InChIKey
HZUXHEBYLGLOGZ-UHFFFAOYSA-N
SMILES
CCN(CC)CCOC1C=CC(C(O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)=CC1
Aliases
BDBM116910 (preferred) 4-[[3-[[[4-[2-(Diethylamino)ethoxy]cyclohexa-1,5-dien-1-yl]-hydroxymethyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116910 (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:BDBM116910 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116910 Open - 10.7270/Q21G0JZX
PubChem CID68078941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCOC1C=CC(C(O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)=CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005079/BDB005079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005079/BDB005079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005079/BDB005079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005079/BDB005079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005079/BDB005079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116910 IC50 9.8 nM Very high DOI: 10.7270/Q21G0JZX 1