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BDBM50360610

E3L053912
Internal ID: BDB053912
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053912/BDB053912.sdf
Basic Properties
Compound ID
E3L053912
Internal ID
BDB053912
Molecular formula
C26H29FN4O
Molecular weight
432.543000
Exact mass
432.232540
XLogP
4.0514
TPSA
51.3700
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
32 / 6
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
MYPHZBOANNRFAS-JTPVZTEWSA-N
SMILES
C[C@@H]1CCC(N2CC[C@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)CN1
Aliases
BDBM50360610 (preferred) (6-fluoro-1H-indol-2-yl)-[(3R)-1'-[(6R)-6-methylpiperidin-3-yl]spiro[2H-indole-3,3'-pyrrolidine]-1-yl]methanone (source_name) BDBM50360610 (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:BDBM50360610 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50360610 Open - 10.1016/j.bmcl.2011.11.036 PMID: 22119469
PubChem CID57395117 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CCC(N2CC[C@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053912/BDB053912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053912/BDB053912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053912/BDB053912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053912/BDB053912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053912/BDB053912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50360610 IC50 >30000 nM Low DOI: 10.1016/j.bmcl.2011.11.036
PMID: 22119469 		1