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BDBM50315772

E3L052237
Internal ID: BDB052237
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052237/BDB052237.sdf
Basic Properties
Compound ID
E3L052237
Internal ID
BDB052237
Molecular formula
C21H22N6O
Molecular weight
374.448000
Exact mass
374.185509
XLogP
4.2068
TPSA
78.8400
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
HQTDBFXCCUUCFU-UHFFFAOYSA-N
SMILES
CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
Aliases
BDBM50315772 (preferred) 3-(4-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)-1,1-dimethylurea (source_name) BDBM50315772 (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:BDBM50315772 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315772 Open - 10.1021/jm901870q PMID: 20420387
PubChem CID46885675 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052237/BDB052237.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052237/BDB052237.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052237/BDB052237.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052237/BDB052237.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052237/BDB052237.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315772 IC50 >10000 nM Low DOI: 10.1021/jm901870q
PMID: 20420387 		1