< Back to small molecule database

BDBM50434615

E3L056018
Internal ID: BDB056018
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056018/BDB056018.sdf
Basic Properties
Compound ID
E3L056018
Internal ID
BDB056018
Molecular formula
C31H37N7O5
Molecular weight
587.681000
Exact mass
587.285617
XLogP
4.6472
TPSA
146.6400
HBA / HBD
8 / 4
Rotatable bonds
10
Heavy atoms / rings
43 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
GEDYWUPVBNHAFW-UHFFFAOYSA-N
SMILES
CC(C)(C)c1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
Aliases
BDBM50434615 (preferred) N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide (source_name) BDBM50434615 (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:BDBM50434615 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434615 Open - 10.1016/j.bmc.2013.03.083 PMID: 23618709
PubChem CID70654642 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056018/BDB056018.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056018/BDB056018.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056018/BDB056018.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056018/BDB056018.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056018/BDB056018.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50434615 IC50 >1000 nM Moderate DOI: 10.1016/j.bmc.2013.03.083
PMID: 23618709 		1