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BDBM116896

E3L005065
Internal ID: BDB005065
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005065/BDB005065.sdf
Basic Properties
Compound ID
E3L005065
Internal ID
BDB005065
Molecular formula
C23H20F3N7O2
Molecular weight
483.454000
Exact mass
483.163058
XLogP
3.5032
TPSA
127.8200
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
WPSTUURUTXEJCF-UHFFFAOYSA-N
SMILES
Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cccc(CNc2ncnc3c(C(N)=O)cccc23)c1
Aliases
BDBM116896 (preferred) 4-[[3-[[2-[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (source_name) BDBM116896 (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:BDBM116896 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116896 Open - 10.7270/Q21G0JZX
PubChem CID68078884 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cccc(CNc2ncnc3c(C(N)=O)cccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005065/BDB005065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005065/BDB005065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005065/BDB005065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005065/BDB005065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005065/BDB005065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116896 IC50 19 nM High DOI: 10.7270/Q21G0JZX 1