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BDBM50109528

E3L045940
Internal ID: BDB045940
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045940/BDB045940.sdf
Basic Properties
Compound ID
E3L045940
Internal ID
BDB045940
Molecular formula
C20H22ClN7O2
Molecular weight
427.896000
Exact mass
427.152351
XLogP
3.4531
TPSA
105.9900
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
MTDJJMFQQXOEPJ-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC)c3)ncc2Cl)c1
Aliases
BDBM50109528 (preferred) N-[3-[[[5-chloro-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (source_name) BDBM50109528 (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:BDBM50109528 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50109528 Open - 10.1021/acs.jmedchem.5b00710 PMID: 26258521
PubChem CID118475652 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC)c3)ncc2Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045940/BDB045940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045940/BDB045940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045940/BDB045940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045940/BDB045940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045940/BDB045940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50109528 IC50 43 nM High DOI: 10.1021/acs.jmedchem.5b00710
PMID: 26258521 		1