< Back to small molecule database

BDBM209964

E3L008528
Internal ID: BDB008528
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB008528/BDB008528.sdf
Basic Properties
Compound ID
E3L008528
Internal ID
BDB008528
Molecular formula
C21H20F3N5O
Molecular weight
415.419000
Exact mass
415.161995
XLogP
4.9615
TPSA
92.9300
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 21600.00000000 nM
2 activity record(s) imported
InChIKey
ZAAJXLLUBZAIBM-UHFFFAOYSA-N
SMILES
CC(CC(N)=O)c1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1
Aliases
BDBM209964 (preferred) 3-[3-[[4-[3-(Trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide (source_name) BDBM209964 (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:BDBM209964 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209964 Open - 10.7270/Q2J1020R
PubChem CID124081227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CC(N)=O)c1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008528/BDB008528.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008528/BDB008528.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008528/BDB008528.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008528/BDB008528.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008528/BDB008528.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209964 IC50 21600 nM Low DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209964 IC50 >150000 nM Low DOI: 10.7270/Q2J1020R 1