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BDBM116909

E3L005078
Internal ID: BDB005078
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005078/BDB005078.sdf
Basic Properties
Compound ID
E3L005078
Internal ID
BDB005078
Molecular formula
C28H36N6O3
Molecular weight
504.635000
Exact mass
504.284889
XLogP
3.5352
TPSA
122.4700
HBA / HBD
7 / 3
Rotatable bonds
14
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 9.60000000 nM
1 activity record(s) imported
InChIKey
RIXWYLSVFNGAKX-BUHFOSPRSA-N
SMILES
C=CCC(/C=C/NC(=O)C1=CCCC(OCCCN(C)C)=C1)CNc1ncnc2c(C(N)=O)cccc12
Aliases
BDBM116909 (preferred) 4-[2-[(E)-2-[[5-[3-(dimethylamino)propoxy]cyclohexa-1,5-diene-1-carbonyl]amino]ethenyl]pent-4-enylamino]quinazoline-8-carboxamide (source_name) BDBM116909 (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:BDBM116909 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116909 Open - 10.7270/Q21G0JZX
PubChem CID68078938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCC(/C=C/NC(=O)C1=CCCC(OCCCN(C)C)=C1)CNc1ncnc2c(C(N)=O)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005078/BDB005078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005078/BDB005078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005078/BDB005078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005078/BDB005078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005078/BDB005078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116909 IC50 9.6 nM Very high DOI: 10.7270/Q21G0JZX 1