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Bisanilinopyrimidine, 9j

E3L004057
Internal ID: BDB004057
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004057/BDB004057.sdf
Basic Properties
Compound ID
E3L004057
Internal ID
BDB004057
Molecular formula
C20H19ClFN5O
Molecular weight
399.857000
Exact mass
399.126216
XLogP
4.5929
TPSA
62.3100
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 < 1.00000000 nM
3 activity record(s) imported
InChIKey
GGUACUDIPNNWFV-UHFFFAOYSA-N
SMILES
Fc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccccc1Cl
Aliases
BDBM92838 (preferred) Bisanilinopyrimidine, 9j (source_name) BDBM92838 (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:BDBM92838 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92838 Open - 10.1021/jm300334d; 10.7270/Q2J1020R PMID: 22803810
PubChem CID70702157 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004057/BDB004057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004057/BDB004057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004057/BDB004057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004057/BDB004057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004057/BDB004057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92838 IC50 <1 nM Very high DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92838 IC50 21 nM High DOI: 10.1021/jm300334d
PMID: 22803810 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92838 IC50 21 nM High DOI: 10.7270/Q2J1020R 1