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BDBM50292245

E3L051175
Internal ID: BDB051175
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051175/BDB051175.sdf
Basic Properties
Compound ID
E3L051175
Internal ID
BDB051175
Molecular formula
C19H22ClFN8
Molecular weight
416.892000
Exact mass
416.163999
XLogP
3.5396
TPSA
85.0000
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 7.10000000 nM
1 activity record(s) imported
InChIKey
NKQFVOKSVRQZKX-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(F)c(Cl)c3)n2)n[nH]1
Aliases
BDBM50292245 (preferred) 2-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (source_name) BDBM50292245 (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:BDBM50292245 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50292245 Open - 10.1016/j.ejmech.2017.12.082 PMID: 29358147
PubChem CID145953211 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2cc(N3CCN(C)CC3)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/BDB051175/BDB051175.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051175/BDB051175.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051175/BDB051175.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051175/BDB051175.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051175/BDB051175.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50292245 IC50 7.1 nM Very high DOI: 10.1016/j.ejmech.2017.12.082
PMID: 29358147 		1