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BDBM50352493

E3L053681
Internal ID: BDB053681
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053681/BDB053681.sdf
Basic Properties
Compound ID
E3L053681
Internal ID
BDB053681
Molecular formula
C15H15N7O2
Molecular weight
325.332000
Exact mass
325.128723
XLogP
1.5920
TPSA
117.7100
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 100000000.00000000 nM
1 activity record(s) imported
InChIKey
CAVZCFMVRXXVLR-UHFFFAOYSA-N
SMILES
COc1ccc(CNC(=O)Nc2cc(-c3nnn[nH]3)ccn2)cc1
Aliases
BDBM50352493 (preferred) 1-[(4-methoxyphenyl)methyl]-3-[4-(2H-tetrazol-5-yl)-2-pyridinyl]urea (source_name) BDBM50352493 (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:BDBM50352493 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50352493 Open - 10.1016/j.bmcl.2011.06.131 PMID: 21807510
PubChem CID53388146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNC(=O)Nc2cc(-c3nnn[nH]3)ccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053681/BDB053681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053681/BDB053681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053681/BDB053681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053681/BDB053681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053681/BDB053681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50352493 IC50 >100000000 nM Low DOI: 10.1016/j.bmcl.2011.06.131
PMID: 21807510 		1