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US9938257, Example 24

E3L017329
Internal ID: BDB017329
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017329/BDB017329.sdf
Basic Properties
Compound ID
E3L017329
Internal ID
BDB017329
Molecular formula
C17H25ClN8O2S
Molecular weight
440.961000
Exact mass
440.150971
XLogP
1.5837
TPSA
117.0700
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
NGEVHWVGFQLFEK-UHFFFAOYSA-N
SMILES
CCNS(=O)(=O)N1CC2CC(Nc3nc(Nc4cnn(C)c4)ncc3Cl)CC2C1
Aliases
BDBM387182 (preferred) US9938257, Example 24 (source_name) BDBM387182 (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:BDBM387182 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387182 Open - 10.7270/Q2X350S7
PubChem CID126665315 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNS(=O)(=O)N1CC2CC(Nc3nc(Nc4cnn(C)c4)ncc3Cl)CC2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017329/BDB017329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017329/BDB017329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017329/BDB017329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017329/BDB017329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017329/BDB017329.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387182 IC50 3 nM Very high DOI: 10.7270/Q2X350S7 1