< Back to small molecule database

BDBM50600442

E3L062369
Internal ID: BDB062369
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB062369/BDB062369.sdf
Basic Properties
Compound ID
E3L062369
Internal ID
BDB062369
Molecular formula
C24H28N7O3P
Molecular weight
493.508000
Exact mass
493.199124
XLogP
5.6905
TPSA
126.9400
HBA / HBD
9 / 3
Rotatable bonds
11
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
IZQYRTPRXYJMAX-UHFFFAOYSA-N
SMILES
CCOP(=O)(OCC)C(Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1)c1ccn[nH]1
Aliases
BDBM50600442 (preferred) 1-N-[diethoxyphosphoryl(1H-pyrazol-5-yl)methyl]-4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (source_name) BDBM50600442 (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:BDBM50600442 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50600442 Open - 10.7270/Q2FF3XDT PMID: 35476959
PubChem CID168292170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOP(=O)(OCC)C(Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1)c1ccn[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062369/BDB062369.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062369/BDB062369.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062369/BDB062369.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062369/BDB062369.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062369/BDB062369.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50600442 IC50 15 nM High DOI: 10.7270/Q2FF3XDT
PMID: 35476959 		1