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BDBM50363167

E3L054070
Internal ID: BDB054070
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054070/BDB054070.sdf
Basic Properties
Compound ID
E3L054070
Internal ID
BDB054070
Molecular formula
C17H16Cl2N4O
Molecular weight
363.248000
Exact mass
362.070116
XLogP
2.9579
TPSA
69.8500
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
OWAWOKKHZNRHGV-UHFFFAOYSA-N
SMILES
Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCNCC1)NC2=O
Aliases
BDBM50363167 (preferred) Spiro[piperidine-4,3'-[3H]pyrido[3,4-b]indole]-4'-carbonitrile, 7',8'-dichloro-1',2',4',9'-tetrahydro-9'-methyl-1'-oxo- (source_name) BDBM50363167 (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:BDBM50363167 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50363167 Open - 10.1021/jm201286z PMID: 22136433
PubChem CID54613583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCNCC1)NC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054070/BDB054070.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054070/BDB054070.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054070/BDB054070.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054070/BDB054070.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054070/BDB054070.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50363167 IC50 >10000 nM Low DOI: 10.1021/jm201286z
PMID: 22136433 		1