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BDBM50174697

E3L047474
Internal ID: BDB047474
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047474/BDB047474.sdf
Basic Properties
Compound ID
E3L047474
Internal ID
BDB047474
Molecular formula
C23H18FN7O3
Molecular weight
459.441000
Exact mass
459.145516
XLogP
4.1280
TPSA
123.1800
HBA / HBD
9 / 3
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
NTWKVWULCGAPRC-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)Oc1ncnc(Nc3cnc(NC(=O)c4cccc(F)c4)nc3)c1NC2
Aliases
BDBM50174697 (preferred) 3-fluoro-N-[5-[(9-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-yl)amino]pyrimidin-2-yl]benzamide (source_name) BDBM50174697 (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:BDBM50174697 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50174697 Open - 10.1016/j.bmcl.2005.08.098 PMID: 16198560
PubChem CID44405844 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)Oc1ncnc(Nc3cnc(NC(=O)c4cccc(F)c4)nc3)c1NC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047474/BDB047474.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047474/BDB047474.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047474/BDB047474.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047474/BDB047474.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047474/BDB047474.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50174697 IC50 320 nM Moderate DOI: 10.1016/j.bmcl.2005.08.098
PMID: 16198560 		1