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BDBM50096240

E3L045676
Internal ID: BDB045676
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045676/BDB045676.sdf
Basic Properties
Compound ID
E3L045676
Internal ID
BDB045676
Molecular formula
C21H32N8O
Molecular weight
412.542000
Exact mass
412.269908
XLogP
2.0887
TPSA
116.0600
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
Ki > 5400.00000000 nM
1 activity record(s) imported
InChIKey
YPUMLBGKHOOAGO-XLPNERPQSA-N
SMILES
C[C@H]1CN(C)C(=O)[C@@H]1c1cc(Nc2ccnc(N(C)C[C@H]3CC[C@H](N)CC3)n2)n[nH]1
Aliases
BDBM50096240 (preferred) BDBM50096240 (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:BDBM50096240 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096240 Open - 10.1021/acsmedchemlett.5b00151 PMID: 26101579
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(C)C(=O)[C@@H]1c1cc(Nc2ccnc(N(C)C[C@H]3CC[C@H](N)CC3)n2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045676/BDB045676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045676/BDB045676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045676/BDB045676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045676/BDB045676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045676/BDB045676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50096240 Ki >5400 nM Low DOI: 10.1021/acsmedchemlett.5b00151
PMID: 26101579 		1