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BDBM116625

E3L004823
Internal ID: BDB004823
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004823/BDB004823.sdf
Basic Properties
Compound ID
E3L004823
Internal ID
BDB004823
Molecular formula
C26H25F2N5O3
Molecular weight
493.514000
Exact mass
493.192546
XLogP
3.8580
TPSA
119.2300
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 0.63000000 nM
1 activity record(s) imported
InChIKey
SFVVRJCZCCKAKZ-UHFFFAOYSA-N
SMILES
COCCC(Nc1ncnc2c(C(N)=O)cccc12)C1=CCCC(NC(=O)c2cc(F)ccc2F)=C1
Aliases
BDBM116625 (preferred) 4-[[1-[5-[(2,5-Difluorobenzoyl)amino]cyclohexa-1,5-dien-1-yl]-3-methoxypropyl]amino]quinazoline-8-carboxamide (source_name) BDBM116625 (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:BDBM116625 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116625 Open - 10.7270/Q21G0JZX
PubChem CID68081025 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCC(Nc1ncnc2c(C(N)=O)cccc12)C1=CCCC(NC(=O)c2cc(F)ccc2F)=C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004823/BDB004823.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004823/BDB004823.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004823/BDB004823.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004823/BDB004823.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004823/BDB004823.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116625 IC50 0.63 nM Very high DOI: 10.7270/Q21G0JZX 1