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US9938257, Example 18

E3L017327
Internal ID: BDB017327
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017327/BDB017327.sdf
Basic Properties
Compound ID
E3L017327
Internal ID
BDB017327
Molecular formula
C18H25ClN8O
Molecular weight
404.906000
Exact mass
404.183985
XLogP
2.4589
TPSA
100.0000
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
YHTMTLWBCNPEPE-UHFFFAOYSA-N
SMILES
CCNC(=O)N1CC2CC(Nc3nc(Nc4cnn(C)c4)ncc3Cl)CC2C1
Aliases
BDBM387180 (preferred) US9938257, Example 18 (source_name) BDBM387180 (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:BDBM387180 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387180 Open - 10.7270/Q2X350S7
PubChem CID126665327 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)N1CC2CC(Nc3nc(Nc4cnn(C)c4)ncc3Cl)CC2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017327/BDB017327.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017327/BDB017327.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017327/BDB017327.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017327/BDB017327.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017327/BDB017327.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387180 IC50 11 nM High DOI: 10.7270/Q2X350S7 1