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BDBM50245408

E3L049683
Internal ID: BDB049683
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049683/BDB049683.sdf
Basic Properties
Compound ID
E3L049683
Internal ID
BDB049683
Molecular formula
C27H26ClN5O3
Molecular weight
503.990000
Exact mass
503.172417
XLogP
5.0159
TPSA
111.3900
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
RURBVASLDVOVQE-UHFFFAOYSA-N
SMILES
COc1ccc(CCNC(=O)c2c(N)ncnc2Nc2ccc(OCc3ccccc3)c(Cl)c2)cc1
Aliases
BDBM50245408 (preferred) N-(4-methoxyphenethyl)-4-amino-6-(4-(benzyloxy)-3-chlorophenylamino)pyrimidine-5-carboxamide (source_name) BDBM50245408 (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:BDBM50245408 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245408 Open - 10.1016/j.bmcl.2008.07.057 PMID: 18678484
PubChem CID25271516 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCNC(=O)c2c(N)ncnc2Nc2ccc(OCc3ccccc3)c(Cl)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049683/BDB049683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049683/BDB049683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049683/BDB049683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049683/BDB049683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049683/BDB049683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50245408 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2008.07.057
PMID: 18678484 		1