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BDBM116432

E3L004645
Internal ID: BDB004645
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004645/BDB004645.sdf
Basic Properties
Compound ID
E3L004645
Internal ID
BDB004645
Molecular formula
C25H29F3N6O2
Molecular weight
502.541000
Exact mass
502.230409
XLogP
3.3759
TPSA
96.6100
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 6.80000000 nM
1 activity record(s) imported
InChIKey
HMUXYNLHZILXOH-UHFFFAOYSA-N
SMILES
CN1CCN(CCCOc2cc(C(N)=O)c3ncnc(NCc4ccc(C(F)(F)F)cc4)c3c2)CC1
Aliases
BDBM116432 (preferred) 6-[3-(4-Methylpiperazin-1-yl)propoxy]-4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116432 (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:BDBM116432 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116432 Open - 10.7270/Q21G0JZX
PubChem CID66763228 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(CCCOc2cc(C(N)=O)c3ncnc(NCc4ccc(C(F)(F)F)cc4)c3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004645/BDB004645.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004645/BDB004645.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004645/BDB004645.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004645/BDB004645.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004645/BDB004645.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116432 IC50 6.8 nM Very high DOI: 10.7270/Q21G0JZX 1