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US9938257, Example 47

E3L017341
Internal ID: BDB017341
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017341/BDB017341.sdf
Basic Properties
Compound ID
E3L017341
Internal ID
BDB017341
Molecular formula
C20H29ClN8O3S
Molecular weight
497.025000
Exact mass
496.177185
XLogP
1.5700
TPSA
137.3000
HBA / HBD
8 / 4
Rotatable bonds
9
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
GTWKARFQAYQPGO-UHFFFAOYSA-N
SMILES
CC(O)Cn1cc(Nc2ncc(Cl)c(NC3CC4CN(S(=O)(=O)NC5CC5)CC4C3)n2)cn1
Aliases
BDBM387194 (preferred) US9938257, Example 47 (source_name) BDBM387194 (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:BDBM387194 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM387194 Open - 10.7270/Q2X350S7
PubChem CID126665303 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(S(=O)(=O)NC5CC5)CC4C3)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017341/BDB017341.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017341/BDB017341.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017341/BDB017341.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017341/BDB017341.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017341/BDB017341.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM387194 IC50 7 nM Very high DOI: 10.7270/Q2X350S7 1