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BDBM50389236

E3L054871
Internal ID: BDB054871
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054871/BDB054871.sdf
Basic Properties
Compound ID
E3L054871
Internal ID
BDB054871
Molecular formula
C31H33N5O5
Molecular weight
555.635000
Exact mass
555.248169
XLogP
4.4664
TPSA
117.8100
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 590.00000000 nM
1 activity record(s) imported
InChIKey
JHEAOACIBKNBHF-UHFFFAOYSA-N
SMILES
O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)OCc1ccccc1
Aliases
BDBM50389236 (preferred) benzyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (source_name) BDBM50389236 (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:BDBM50389236 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389236 Open - 10.1016/j.bmcl.2012.05.116 PMID: 22726931
PubChem CID70655070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054871/BDB054871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054871/BDB054871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054871/BDB054871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054871/BDB054871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054871/BDB054871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389236 IC50 590 nM Moderate DOI: 10.1016/j.bmcl.2012.05.116
PMID: 22726931 		1