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BDBM50389263

E3L054897
Internal ID: BDB054897
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054897/BDB054897.sdf
Basic Properties
Compound ID
E3L054897
Internal ID
BDB054897
Molecular formula
C19H21N7O2
Molecular weight
379.424000
Exact mass
379.175673
XLogP
2.6279
TPSA
126.4400
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 37.00000000 nM
1 activity record(s) imported
InChIKey
YBNKCSHNICXYCG-UHFFFAOYSA-N
SMILES
Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)NC4CCCC4)cc3)c12
Aliases
BDBM50389263 (preferred) 4-amino-N-[4-(cyclopentylcarbamoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (source_name) BDBM50389263 (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:BDBM50389263 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389263 Open - 10.1016/j.bmcl.2012.05.125 PMID: 22727637
PubChem CID44520577 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)NC4CCCC4)cc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054897/BDB054897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054897/BDB054897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054897/BDB054897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054897/BDB054897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054897/BDB054897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389263 IC50 37 nM High DOI: 10.1016/j.bmcl.2012.05.125
PMID: 22727637 		1