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BDBM116433

E3L004646
Internal ID: BDB004646
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004646/BDB004646.sdf
Basic Properties
Compound ID
E3L004646
Internal ID
BDB004646
Molecular formula
C25H28F3N5O2
Molecular weight
487.526000
Exact mass
487.219510
XLogP
4.6144
TPSA
93.3700
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 0.18000000 nM
1 activity record(s) imported
InChIKey
JPDOHTKDIUCCPD-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(OCCCN2CCCCC2)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12
Aliases
BDBM116433 (preferred) 6-(3-Piperidin-1-ylpropoxy)-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116433 (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:BDBM116433 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116433 Open - 10.7270/Q21G0JZX
PubChem CID66763884 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(OCCCN2CCCCC2)cc2c(NCc3ccc(C(F)(F)F)cc3)ncnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004646/BDB004646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004646/BDB004646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004646/BDB004646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004646/BDB004646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004646/BDB004646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116433 IC50 0.18 nM Very high DOI: 10.7270/Q21G0JZX 1