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BDBM14192

E3L000219
Internal ID: BDB000219
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000219/BDB000219.sdf
Basic Properties
Compound ID
E3L000219
Internal ID
BDB000219
Molecular formula
C19H20N4O2
Molecular weight
336.395000
Exact mass
336.158626
XLogP
4.3783
TPSA
80.0400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
DWOLUZVOAOPIIX-UHFFFAOYSA-N
SMILES
O=C(O)c1cccc(Nc2ncc3ccn(C4CCCCC4)c3n2)c1
Aliases
BDBM14192 (preferred) 3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoic acid (source_name) BDBM14192 (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:BDBM14192 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM14192 Open - 10.1016/j.bmc.2010.11.064 PMID: 21194953
PubChem CID23646627 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc(Nc2ncc3ccn(C4CCCCC4)c3n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000219/BDB000219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000219/BDB000219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000219/BDB000219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000219/BDB000219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000219/BDB000219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM14192 IC50 0.6 nM Very high DOI: 10.1016/j.bmc.2010.11.064
PMID: 21194953 		1