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BDBM50389234

E3L054869
Internal ID: BDB054869
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054869/BDB054869.sdf
Basic Properties
Compound ID
E3L054869
Internal ID
BDB054869
Molecular formula
C31H33N5O4
Molecular weight
539.636000
Exact mass
539.253255
XLogP
5.2300
TPSA
108.5800
HBA / HBD
6 / 3
Rotatable bonds
11
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 1000.00000000 nM
2 activity record(s) imported
InChIKey
MWOBEOJMSDHMFO-UHFFFAOYSA-N
SMILES
O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)[nH]n2)cc1)OCc1ccccc1
Aliases
BDBM50389234 (preferred) benzyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (source_name) BDBM50389234 (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:BDBM50389234 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389234 Open - 10.1016/j.bmcl.2012.05.116; 10.1016/j.bmc.2013.03.083 PMID: 22726931; 23618709
PubChem CID70654492 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(OCCN4CCCC4)cc3)[nH]n2)cc1)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054869/BDB054869.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054869/BDB054869.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054869/BDB054869.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054869/BDB054869.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054869/BDB054869.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389234 IC50 >1000 nM Moderate DOI: 10.1016/j.bmc.2013.03.083
PMID: 23618709 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389234 IC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2012.05.116
PMID: 22726931 		1