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BDBM50600441

E3L062368
Internal ID: BDB062368
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB062368/BDB062368.sdf
Basic Properties
Compound ID
E3L062368
Internal ID
BDB062368
Molecular formula
C25H29N6O3PS
Molecular weight
524.587000
Exact mass
524.175946
XLogP
6.7323
TPSA
111.1500
HBA / HBD
10 / 2
Rotatable bonds
11
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
IOGOXIFSMAQQPS-UHFFFAOYSA-N
SMILES
CCOP(=O)(OCC)C(Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1)c1scnc1C
Aliases
BDBM50600441 (preferred) 1-N-[diethoxyphosphoryl-(4-methyl-1,3-thiazol-5-yl)methyl]-4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (source_name) BDBM50600441 (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:BDBM50600441 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50600441 Open - 10.7270/Q2FF3XDT PMID: 35476959
PubChem CID168276319 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)c1scnc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062368/BDB062368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062368/BDB062368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062368/BDB062368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062368/BDB062368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062368/BDB062368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50600441 IC50 33 nM High DOI: 10.7270/Q2FF3XDT
PMID: 35476959 		1