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BDBM50533815

E3L059701
Internal ID: BDB059701
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB059701/BDB059701.sdf
Basic Properties
Compound ID
E3L059701
Internal ID
BDB059701
Molecular formula
C27H26N6O2
Molecular weight
466.545000
Exact mass
466.211724
XLogP
3.8780
TPSA
86.3800
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
TVRYEYSLCUPRPL-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)C(=Cc1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
Aliases
BDBM50533815 (preferred) BDBM50533815 (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:BDBM50533815 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50533815 Open - 10.1016/j.bmcl.2016.08.063 PMID: 27592744
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)C(=Cc1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059701/BDB059701.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059701/BDB059701.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059701/BDB059701.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059701/BDB059701.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059701/BDB059701.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50533815 IC50 700 nM Moderate DOI: 10.1016/j.bmcl.2016.08.063
PMID: 27592744 		1