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2,4-Bisanilinopyrimidine, 41

E3L001541
Internal ID: BDB001541
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001541/BDB001541.sdf
Basic Properties
Compound ID
E3L001541
Internal ID
BDB001541
Molecular formula
C24H20FN5O3
Molecular weight
445.454000
Exact mass
445.155018
XLogP
5.0694
TPSA
108.4000
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 36.00000000 nM
1 activity record(s) imported
InChIKey
SSSKNNZAGALUAS-UHFFFAOYSA-N
SMILES
COc1cccc(NC(=O)c2ccc(Nc3nc(Nc4ccc(O)cc4)ncc3F)cc2)c1
Aliases
BDBM31875 (preferred) 2,4-Bisanilinopyrimidine, 41 (source_name) BDBM31875 (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:BDBM31875 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31875 Open - 10.1021/jm9000314 PMID: 19402633
PubChem CID44224096 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(NC(=O)c2ccc(Nc3nc(Nc4ccc(O)cc4)ncc3F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001541/BDB001541.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001541/BDB001541.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001541/BDB001541.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001541/BDB001541.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001541/BDB001541.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31875 IC50 36 nM High DOI: 10.1021/jm9000314
PMID: 19402633 		1