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BDBM50389256

E3L054890
Internal ID: BDB054890
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054890/BDB054890.sdf
Basic Properties
Compound ID
E3L054890
Internal ID
BDB054890
Molecular formula
C20H16FN7O2
Molecular weight
405.393000
Exact mass
405.134951
XLogP
3.3469
TPSA
126.4400
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 88.00000000 nM
1 activity record(s) imported
InChIKey
YAPXGSJGQVOMEA-UHFFFAOYSA-N
SMILES
Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12
Aliases
BDBM50389256 (preferred) 4-amino-N-[4-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (source_name) BDBM50389256 (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:BDBM50389256 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389256 Open - 10.1016/j.bmcl.2012.05.125 PMID: 22727637
PubChem CID44520206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054890/BDB054890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054890/BDB054890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054890/BDB054890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054890/BDB054890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054890/BDB054890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389256 IC50 88 nM High DOI: 10.1016/j.bmcl.2012.05.125
PMID: 22727637 		1