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BDBM50352760

E3L053683
Internal ID: BDB053683
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053683/BDB053683.sdf
Basic Properties
Compound ID
E3L053683
Internal ID
BDB053683
Molecular formula
C28H30N4O2
Molecular weight
454.574000
Exact mass
454.236876
XLogP
3.9931
TPSA
72.3600
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XDTMZEAHVJVNJG-UHFFFAOYSA-N
SMILES
CCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Aliases
BDBM50352760 (preferred) 9-ethyl-6,6-dimethyl-8-[4-(oxetan-3-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (source_name) BDBM50352760 (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:BDBM50352760 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352760 Open - 10.1021/jm200652u PMID: 21823617
PubChem CID49806721 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2c(cc1N1CCN(C3COC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053683/BDB053683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053683/BDB053683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053683/BDB053683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053683/BDB053683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053683/BDB053683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50352760 IC50 >50000 nM Low DOI: 10.1021/jm200652u
PMID: 21823617 		1