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US9346787, Comparative Example 6

E3L011125
Internal ID: BDB011125
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB011125/BDB011125.sdf
Basic Properties
Compound ID
E3L011125
Internal ID
BDB011125
Molecular formula
C24H22ClFN6O3
Molecular weight
496.930000
Exact mass
496.142594
XLogP
4.0706
TPSA
135.0000
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 220.00000000 nM
2 activity record(s) imported
InChIKey
CTWASZOPAJRLED-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2C#N)n[nH]1
Aliases
BDBM231252 (preferred) US9346787, Comparative Example 6 (source_name) BDBM231252 (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:BDBM231252 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM231252 Open - 10.7270/Q28K77Z2; 10.7270/Q2ZG6V8B
PubChem CID89793523 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(Cl)c4F)CC3)ccc2C#N)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011125/BDB011125.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011125/BDB011125.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011125/BDB011125.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011125/BDB011125.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011125/BDB011125.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM231252 IC50 220 nM Moderate DOI: 10.7270/Q2ZG6V8B 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM231252 IC50 220 nM Moderate DOI: 10.7270/Q28K77Z2 1