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US9938257, Example 41

E3L017336
Internal ID: BDB017336
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017336/BDB017336.sdf
Basic Properties
Compound ID
E3L017336
Internal ID
BDB017336
Molecular formula
C21H29ClN8O2
Molecular weight
460.970000
Exact mass
460.210200
XLogP
2.4452
TPSA
120.2300
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
VINDCRMTKZGIAF-UHFFFAOYSA-N
SMILES
CC(O)Cn1cc(Nc2ncc(Cl)c(NC3CC4CN(C(=O)NC5CC5)CC4C3)n2)cn1
Aliases
BDBM387189 (preferred) US9938257, Example 41 (source_name) BDBM387189 (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:BDBM387189 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387189 Open - 10.7270/Q2X350S7
PubChem CID126665318 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)Cn1cc(Nc2ncc(Cl)c(NC3CC4CN(C(=O)NC5CC5)CC4C3)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017336/BDB017336.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017336/BDB017336.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017336/BDB017336.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017336/BDB017336.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017336/BDB017336.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387189 IC50 19 nM High DOI: 10.7270/Q2X350S7 1