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BDBM50096237

E3L045673
Internal ID: BDB045673
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045673/BDB045673.sdf
Basic Properties
Compound ID
E3L045673
Internal ID
BDB045673
Molecular formula
C19H28N8O
Molecular weight
384.488000
Exact mass
384.238608
XLogP
1.8184
TPSA
124.8500
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
Ki > 5400.00000000 nM
1 activity record(s) imported
InChIKey
DUAHIAQDKDZLFG-MGPQQGTHSA-N
SMILES
CN1CC[C@H](c2cc(Nc3ccnc(NC[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
Aliases
BDBM50096237 (preferred) BDBM50096237 (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:BDBM50096237 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096237 Open - 10.1021/acsmedchemlett.5b00151 PMID: 26101579
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC[C@H](c2cc(Nc3ccnc(NC[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045673/BDB045673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045673/BDB045673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045673/BDB045673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045673/BDB045673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045673/BDB045673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50096237 Ki >5400 nM Low DOI: 10.1021/acsmedchemlett.5b00151
PMID: 26101579 		1