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BDBM50372018

E3L054313
Internal ID: BDB054313
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054313/BDB054313.sdf
Basic Properties
Compound ID
E3L054313
Internal ID
BDB054313
Molecular formula
C21H17N5O4
Molecular weight
403.398000
Exact mass
403.128054
XLogP
2.3970
TPSA
112.7100
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 18300.00000000 nM
1 activity record(s) imported
InChIKey
LAMPXYITURWTLK-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cccc(CN2Cc3c(nc4cc(-c5ccco5)[nH]n4c3=O)C2=O)c1
Aliases
BDBM50372018 (preferred) N-[3-[[11-(furan-2-yl)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-5-yl]methyl]phenyl]acetamide (source_name) BDBM50372018 (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:BDBM50372018 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50372018 Open - 10.1016/j.bmcl.2008.01.068 PMID: 18243698
PubChem CID44454852 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cccc(CN2Cc3c(nc4cc(-c5ccco5)[nH]n4c3=O)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054313/BDB054313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054313/BDB054313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054313/BDB054313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054313/BDB054313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054313/BDB054313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50372018 IC50 18300 nM Low DOI: 10.1016/j.bmcl.2008.01.068
PMID: 18243698 		1