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BDBM50266221

E3L050358
Internal ID: BDB050358
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050358/BDB050358.sdf
Basic Properties
Compound ID
E3L050358
Internal ID
BDB050358
Molecular formula
C28H23N7O
Molecular weight
473.540000
Exact mass
473.196408
XLogP
6.4541
TPSA
100.6400
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 28.00000000 nM
2 activity record(s) imported
InChIKey
JXKDTYDBDDKIPY-UHFFFAOYSA-N
SMILES
CNc1nccc(-c2cccnc2Oc2c(C)cc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
Aliases
BDBM50266221 (preferred) N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine (source_name) BDBM50266221 (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:BDBM50266221 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266221 Open - 10.1016/j.bmcl.2008.11.056; 10.1021/jm100301x PMID: 19062275; 20459125
PubChem CID16733534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nccc(-c2cccnc2Oc2c(C)cc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050358/BDB050358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050358/BDB050358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050358/BDB050358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050358/BDB050358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050358/BDB050358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50266221 IC50 28 nM High DOI: 10.1016/j.bmcl.2008.11.056
PMID: 19062275 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50266221 IC50 29 nM High DOI: 10.1021/jm100301x
PMID: 20459125 		1