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BDBM50251910

E3L049934
Internal ID: BDB049934
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049934/BDB049934.sdf
Basic Properties
Compound ID
E3L049934
Internal ID
BDB049934
Molecular formula
C22H32N6O2
Molecular weight
412.538000
Exact mass
412.258674
XLogP
3.5898
TPSA
122.0300
HBA / HBD
6 / 4
Rotatable bonds
13
Heavy atoms / rings
30 / 2
Activity summary
IC50 unknown 17000.00000000 nM
1 activity record(s) imported
InChIKey
QZGYUGUJRPAOKU-UHFFFAOYSA-N
SMILES
CCCCNC(=O)c1cccc(NC(=O)CCCCCCNc2cc(N)ncn2)c1
Aliases
BDBM50251910 (preferred) 3-(7-(6-aminopyrimidin-4-ylamino)heptanamido)-N-butylbenzamide (source_name) BDBM50251910 (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:BDBM50251910 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50251910 Open - 10.1016/j.bmcl.2008.06.011 PMID: 18579375
PubChem CID44568212 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)c1cccc(NC(=O)CCCCCCNc2cc(N)ncn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049934/BDB049934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049934/BDB049934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049934/BDB049934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049934/BDB049934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049934/BDB049934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50251910 IC50 17000 nM Low DOI: 10.1016/j.bmcl.2008.06.011
PMID: 18579375 		1