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BDBM50319573

E3L052528
Internal ID: BDB052528
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052528/BDB052528.sdf
Basic Properties
Compound ID
E3L052528
Internal ID
BDB052528
Molecular formula
C33H34N8O
Molecular weight
558.690000
Exact mass
558.285558
XLogP
7.1037
TPSA
103.8800
HBA / HBD
8 / 3
Rotatable bonds
10
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 1658.00000000 nM
1 activity record(s) imported
InChIKey
NMULSNNATHYGPZ-UHFFFAOYSA-N
SMILES
CN(C)CC(C)(C)CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
Aliases
BDBM50319573 (preferred) N1-(4-(2-(4-(1H-benzo[d]imidazol-2-ylamino)naphthalen-1-yloxy)pyridin-3-yl)pyrimidin-2-yl)-N3,N3,2,2-tetramethylpropane-1,3-diamine (source_name) BDBM50319573 (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:BDBM50319573 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50319573 Open - 10.1021/jm100301x PMID: 20459125
PubChem CID46890254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CC(C)(C)CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052528/BDB052528.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052528/BDB052528.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052528/BDB052528.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052528/BDB052528.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052528/BDB052528.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50319573 IC50 1658 nM Low DOI: 10.1021/jm100301x
PMID: 20459125 		1