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2,4-Bisanilinopyrimidine, 10

E3L001503
Internal ID: BDB001503
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001503/BDB001503.sdf
Basic Properties
Compound ID
E3L001503
Internal ID
BDB001503
Molecular formula
C31H31ClFN7O2
Molecular weight
588.087000
Exact mass
587.221179
XLogP
5.7152
TPSA
102.4900
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 3.20000000 nM
4 activity record(s) imported
InChIKey
AKSIZPIFQAYJGF-UHFFFAOYSA-N
SMILES
CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
Aliases
BDBM31837 (preferred) 2,4-Bisanilinopyrimidine, 10 (source_name) BDBM31837 (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:BDBM31837 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31837 Open - 10.1021/jm9000314; 10.1021/cb200305u; 10.1016/j.ejmech.2017.08.045; 10.1021/acs.jmedchem.0c01806 PMID: 19402633; 21992004; 28918096; 34009981
PubChem CID44139710 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001503/BDB001503.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001503/BDB001503.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001503/BDB001503.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001503/BDB001503.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001503/BDB001503.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31837 IC50 3.4 nM Very high DOI: 10.1021/jm9000314
PMID: 19402633 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31837 IC50 3.2 nM Very high DOI: 10.1021/cb200305u
PMID: 21992004 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31837 IC50 3.4 nM Very high DOI: 10.1021/acs.jmedchem.0c01806
PMID: 34009981 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31837 IC50 3.4 nM Very high DOI: 10.1016/j.ejmech.2017.08.045
PMID: 28918096 		1