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Gsk-2334470

E3L053205
Internal ID: BDB053205
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053205/BDB053205.sdf
Basic Properties
Compound ID
E3L053205
Internal ID
BDB053205
Molecular formula
C25H34N8O
Molecular weight
462.602000
Exact mass
462.285558
XLogP
3.6976
TPSA
124.8500
HBA / HBD
7 / 4
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 39810.00000000 nM
2 activity record(s) imported
InChIKey
QLPHOXTXAKOFMU-WBVHZDCISA-N
SMILES
CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1
Aliases
BDBM50341243 (preferred) Gsk-2334470 (source_name) BDBM50341243 (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:BDBM50341243 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341243 Open - 10.1021/jm101527u PMID: 21341675
PubChem CID46215815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053205/BDB053205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053205/BDB053205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053205/BDB053205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053205/BDB053205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053205/BDB053205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50341243 IC50 39810 nM Low DOI: 10.1021/jm101527u
PMID: 21341675 		2 source records