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BDBM50366114

E3L054203
Internal ID: BDB054203
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054203/BDB054203.sdf
Basic Properties
Compound ID
E3L054203
Internal ID
BDB054203
Molecular formula
C18H17NO2
Molecular weight
279.339000
Exact mass
279.125929
XLogP
3.7994
TPSA
39.0700
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
IC50 > 35000.00000000 nM
1 activity record(s) imported
InChIKey
DGOKKNPUISUUGY-UHFFFAOYSA-N
SMILES
CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2
Aliases
BDBM50366114 (preferred) 5-propan-2-yl-7,8-dihydro-6H-indeno[1,2-b]indole-9,10-dione (source_name) BDBM50366114 (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:BDBM50366114 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50366114 Open - 10.1016/j.bmc.2012.02.017 PMID: 22377675
PubChem CID24764502 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054203/BDB054203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054203/BDB054203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054203/BDB054203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054203/BDB054203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054203/BDB054203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50366114 IC50 >35000 nM Low DOI: 10.1016/j.bmc.2012.02.017
PMID: 22377675 		1