< Back to small molecule database

2,4-Bisanilinopyrimidine, 37

E3L001537
Internal ID: BDB001537
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001537/BDB001537.sdf
Basic Properties
Compound ID
E3L001537
Internal ID
BDB001537
Molecular formula
C20H20FN5O2
Molecular weight
381.411000
Exact mass
381.160103
XLogP
3.9483
TPSA
99.1700
HBA / HBD
6 / 4
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
DCXBBYHYLUEEGK-UHFFFAOYSA-N
SMILES
CCCNC(=O)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
Aliases
BDBM31871 (preferred) 2,4-Bisanilinopyrimidine, 37 (source_name) BDBM31871 (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:BDBM31871 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31871 Open - 10.1021/jm9000314 PMID: 19402633
PubChem CID44224092 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNC(=O)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001537/BDB001537.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001537/BDB001537.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001537/BDB001537.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001537/BDB001537.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001537/BDB001537.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31871 IC50 49 nM High DOI: 10.1021/jm9000314
PMID: 19402633 		1