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BDBM50389238

E3L054873
Internal ID: BDB054873
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054873/BDB054873.sdf
Basic Properties
Compound ID
E3L054873
Internal ID
BDB054873
Molecular formula
C22H18F3N7O2
Molecular weight
469.427000
Exact mass
469.147407
XLogP
3.9043
TPSA
126.4400
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 786.00000000 nM
1 activity record(s) imported
InChIKey
FJGYGQJTRHDGSL-UHFFFAOYSA-N
SMILES
Nc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c12
Aliases
BDBM50389238 (preferred) 4-amino-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (source_name) BDBM50389238 (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:BDBM50389238 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389238 Open - 10.1016/j.bmcl.2012.05.125 PMID: 22727637
PubChem CID44518362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054873/BDB054873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054873/BDB054873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054873/BDB054873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054873/BDB054873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054873/BDB054873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389238 IC50 786 nM Moderate DOI: 10.1016/j.bmcl.2012.05.125
PMID: 22727637 		1