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BDBM50456110

E3L056935
Internal ID: BDB056935
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056935/BDB056935.sdf
Basic Properties
Compound ID
E3L056935
Internal ID
BDB056935
Molecular formula
C24H24FN7S
Molecular weight
461.570000
Exact mass
461.179793
XLogP
4.6524
TPSA
72.9700
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
Kd unknown 5012.00000000 nM
1 activity record(s) imported
InChIKey
NIYBCVRMZHPXIV-UHFFFAOYSA-N
SMILES
CN1CCN(c2cc(Nc3cc(-c4cccc(F)c4)[nH]n3)nc(Sc3ccccc3)n2)CC1
Aliases
BDBM50456110 (preferred) N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(phenylsulfanyl)pyrimidin-4-amine (source_name) BDBM50456110 (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:BDBM50456110 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50456110 Open - 10.1021/acs.jmedchem.8b00140 PMID: 29746776
PubChem CID138376543 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cc(Nc3cc(-c4cccc(F)c4)[nH]n3)nc(Sc3ccccc3)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056935/BDB056935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056935/BDB056935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056935/BDB056935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056935/BDB056935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056935/BDB056935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50456110 Kd 5012 nM Low DOI: 10.1021/acs.jmedchem.8b00140
PMID: 29746776 		1