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Bisanilinopyrimidine, 9k

E3L004058
Internal ID: BDB004058
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004058/BDB004058.sdf
Basic Properties
Compound ID
E3L004058
Internal ID
BDB004058
Molecular formula
C21H21ClFN5O
Molecular weight
413.884000
Exact mass
413.141866
XLogP
4.5885
TPSA
62.3100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 < 1.00000000 nM
3 activity record(s) imported
InChIKey
KIYUOKDYRVSOAT-UHFFFAOYSA-N
SMILES
Fc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1ccccc1Cl
Aliases
BDBM92839 (preferred) Bisanilinopyrimidine, 9k (source_name) BDBM92839 (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:BDBM92839 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92839 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID70702158 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1cnc(Nc2ccc(CN3CCOCC3)cc2)nc1Nc1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004058/BDB004058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004058/BDB004058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004058/BDB004058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004058/BDB004058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004058/BDB004058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92839 IC50 23 nM High DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92839 IC50 23 nM High DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92839 IC50 <1 nM Very high DOI: 10.7270/Q2J1020R 1