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BDBM116887

E3L005056
Internal ID: BDB005056
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005056/BDB005056.sdf
Basic Properties
Compound ID
E3L005056
Internal ID
BDB005056
Molecular formula
C23H21F3N6O3
Molecular weight
486.454000
Exact mass
486.162723
XLogP
2.8326
TPSA
130.3100
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
FYKFXQJIZTXDAS-KRWDZBQOSA-N
SMILES
NC(=O)c1cccc2c(NCc3cccc(NC(=O)[C@@H]4CCCN4C(=O)C(F)(F)F)c3)ncnc12
Aliases
BDBM116887 (preferred) 4-[[3-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116887 (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:BDBM116887 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116887 Open - 10.7270/Q21G0JZX
PubChem CID77014401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c(NCc3cccc(NC(=O)[C@@H]4CCCN4C(=O)C(F)(F)F)c3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005056/BDB005056.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005056/BDB005056.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005056/BDB005056.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005056/BDB005056.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005056/BDB005056.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116887 IC50 7 nM Very high DOI: 10.7270/Q21G0JZX 1