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BDBM155566

E3L006817
Internal ID: BDB006817
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB006817/BDB006817.sdf
Basic Properties
Compound ID
E3L006817
Internal ID
BDB006817
Molecular formula
C24H22F5N5O3
Molecular weight
523.462000
Exact mass
523.164281
XLogP
4.7034
TPSA
111.2100
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 0.50000000 nM
3 activity record(s) imported
InChIKey
GIBXNJNDDSOAHX-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(C(F)(F)F)c4F)CC3)ccc2F)n[nH]1
Aliases
BDBM155566 (preferred) 4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid (source_name) BDBM155566 (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:BDBM155566 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155566 Open - 10.7270/Q2MW2FWZ; 10.7270/Q28K77Z2; 10.7270/Q2ZG6V8B
PubChem CID117776494 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(C(F)(F)F)c4F)CC3)ccc2F)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006817/BDB006817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006817/BDB006817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006817/BDB006817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006817/BDB006817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006817/BDB006817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM155566 IC50 0.5 nM Very high DOI: 10.7270/Q2MW2FWZ 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM155566 IC50 0.5 nM Very high DOI: 10.7270/Q2ZG6V8B 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM155566 IC50 0.5 nM Very high DOI: 10.7270/Q28K77Z2 1