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BDBM50434628

E3L056031
Internal ID: BDB056031
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056031/BDB056031.sdf
Basic Properties
Compound ID
E3L056031
Internal ID
BDB056031
Molecular formula
C29H34N8O3
Molecular weight
542.644000
Exact mass
542.275387
XLogP
5.0103
TPSA
131.4200
HBA / HBD
7 / 4
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 53.00000000 nM
1 activity record(s) imported
InChIKey
FVAPHAVJOTYNMT-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)n[nH]3)cc2)CC1
Aliases
BDBM50434628 (preferred) N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (source_name) BDBM50434628 (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:BDBM50434628 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434628 Open - 10.1016/j.bmc.2013.03.083 PMID: 23618709
PubChem CID70654537 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)n[nH]3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056031/BDB056031.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056031/BDB056031.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056031/BDB056031.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056031/BDB056031.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056031/BDB056031.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50434628 IC50 53 nM High DOI: 10.1016/j.bmc.2013.03.083
PMID: 23618709 		1