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BDBM50319570

E3L052525
Internal ID: BDB052525
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052525/BDB052525.sdf
Basic Properties
Compound ID
E3L052525
Internal ID
BDB052525
Molecular formula
C23H22N6O2
Molecular weight
414.469000
Exact mass
414.180424
XLogP
4.6672
TPSA
101.0600
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 534.00000000 nM
1 activity record(s) imported
InChIKey
RETUSTLIJKZUGV-UHFFFAOYSA-N
SMILES
CCNC(=O)Nc1ccc(Oc2ncccc2-c2ccnc(NC)n2)c2ccccc12
Aliases
BDBM50319570 (preferred) 1-Ethyl-3-(4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)urea (source_name) BDBM50319570 (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:BDBM50319570 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50319570 Open - 10.1021/jm100301x PMID: 20459125
PubChem CID46890315 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)Nc1ccc(Oc2ncccc2-c2ccnc(NC)n2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052525/BDB052525.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052525/BDB052525.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052525/BDB052525.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052525/BDB052525.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052525/BDB052525.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50319570 IC50 534 nM Moderate DOI: 10.1021/jm100301x
PMID: 20459125 		1