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US10407446, Example 4

E3L017512
Internal ID: BDB017512
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017512/BDB017512.sdf
Basic Properties
Compound ID
E3L017512
Internal ID
BDB017512
Molecular formula
C19H22N8O2
Molecular weight
394.439000
Exact mass
394.186572
XLogP
1.8846
TPSA
104.1600
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
HVAUFHFQTYQRDP-UHFFFAOYSA-N
SMILES
Cc1nc2cc(C)c(Nc3ncc4c(n3)n(C3CCOCC3)c(=O)n4C)cn2n1
Aliases
BDBM413451 (preferred) US10407446, Example 4 (source_name) BDBM413451 (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:BDBM413451 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM413451 Open - 10.7270/Q2MS3W4T; 10.7270/Q2V98C76
PubChem CID135151369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2cc(C)c(Nc3ncc4c(n3)n(C3CCOCC3)c(=O)n4C)cn2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017512/BDB017512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017512/BDB017512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017512/BDB017512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017512/BDB017512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017512/BDB017512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM413451 IC50 >10000 nM Low DOI: 10.7270/Q2V98C76 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM413451 IC50 <10000 nM Uncertain DOI: 10.7270/Q2MS3W4T 1