< Back to small molecule database

BDBM50292244

E3L051174
Internal ID: BDB051174
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051174/BDB051174.sdf
Basic Properties
Compound ID
E3L051174
Internal ID
BDB051174
Molecular formula
C18H19ClFN7O
Molecular weight
403.849000
Exact mass
403.132364
XLogP
3.6244
TPSA
90.9900
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 6.30000000 nM
1 activity record(s) imported
InChIKey
AMMZKHYVESSTRS-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2cc(N3CCOCC3)nc(Nc3ccc(F)c(Cl)c3)n2)n[nH]1
Aliases
BDBM50292244 (preferred) 2-N-(3-chloro-4-fluorophenyl)-4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (source_name) BDBM50292244 (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:BDBM50292244 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50292244 Open - 10.1016/j.ejmech.2017.12.082 PMID: 29358147
PubChem CID145950876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2cc(N3CCOCC3)nc(Nc3ccc(F)c(Cl)c3)n2)n[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051174/BDB051174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051174/BDB051174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051174/BDB051174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051174/BDB051174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051174/BDB051174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50292244 IC50 6.3 nM Very high DOI: 10.1016/j.ejmech.2017.12.082
PMID: 29358147 		1