< Back to small molecule database

BDBM50442758

E3L056376
Internal ID: BDB056376
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056376/BDB056376.sdf
Basic Properties
Compound ID
E3L056376
Internal ID
BDB056376
Molecular formula
C25H30N4O5
Molecular weight
466.538000
Exact mass
466.221620
XLogP
4.1894
TPSA
120.0900
HBA / HBD
8 / 4
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 10.00000000 nM
1 activity record(s) imported
InChIKey
PFINYWQVHGQFKS-UHFFFAOYSA-N
SMILES
CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
Aliases
BDBM50442758 (preferred) 5-[2,4-dihydroxy-6-[4-(propan-2-ylamino)phenoxy]phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide (source_name) BDBM50442758 (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:BDBM50442758 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50442758 Open - 10.1016/j.bmc.2013.09.018 PMID: 24100158
PubChem CID136219394 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056376/BDB056376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056376/BDB056376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056376/BDB056376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056376/BDB056376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056376/BDB056376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50442758 IC50 >10 nM Uncertain DOI: 10.1016/j.bmc.2013.09.018
PMID: 24100158 		1