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BDBM50539202

E3L059857
Internal ID: BDB059857
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB059857/BDB059857.sdf
Basic Properties
Compound ID
E3L059857
Internal ID
BDB059857
Molecular formula
C23H31N5O
Molecular weight
393.535000
Exact mass
393.252861
XLogP
4.5661
TPSA
78.9400
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 309.00000000 nM
2 activity record(s) imported
InChIKey
RIZUAVMTLJDZPO-UHFFFAOYSA-N
SMILES
O=C(Cc1ccc(Nc2nccc(NC3CCCC3)n2)cc1)NC1CCCCC1
Aliases
BDBM50539202 (preferred) N-cyclohexyl-2-[4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]acetamide (source_name) BDBM50539202 (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:BDBM50539202 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50539202 Open - 10.1016/j.bmcl.2019.126885; 10.7270/Q2H135ZC PMID: 31862411; 34020340
PubChem CID156019575 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccc(Nc2nccc(NC3CCCC3)n2)cc1)NC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059857/BDB059857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059857/BDB059857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059857/BDB059857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059857/BDB059857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059857/BDB059857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50539202 IC50 309 nM Moderate DOI: 10.7270/Q2H135ZC
PMID: 34020340 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50539202 IC50 309 nM Moderate DOI: 10.1016/j.bmcl.2019.126885
PMID: 31862411 		1