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US9938257, Example 40

E3L017335
Internal ID: BDB017335
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017335/BDB017335.sdf
Basic Properties
Compound ID
E3L017335
Internal ID
BDB017335
Molecular formula
C22H30ClN9O
Molecular weight
471.997000
Exact mass
471.226184
XLogP
2.5988
TPSA
112.0300
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
CELOWKDOJZVEPE-UHFFFAOYSA-N
SMILES
O=C(NC1CC1)N1CC2CC(Nc3nc(Nc4cnn(C5CCNC5)c4)ncc3Cl)CC2C1
Aliases
BDBM387188 (preferred) US9938257, Example 40 (source_name) BDBM387188 (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:BDBM387188 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387188 Open - 10.7270/Q2X350S7
PubChem CID126665326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CC1)N1CC2CC(Nc3nc(Nc4cnn(C5CCNC5)c4)ncc3Cl)CC2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017335/BDB017335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017335/BDB017335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017335/BDB017335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017335/BDB017335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017335/BDB017335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387188 IC50 12 nM High DOI: 10.7270/Q2X350S7 1