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BDBM31850

E3L001516
Internal ID: BDB001516
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB001516/BDB001516.sdf
Basic Properties
Compound ID
E3L001516
Internal ID
BDB001516
Molecular formula
C18H17FN4O2
Molecular weight
340.358000
Exact mass
340.133554
XLogP
4.1201
TPSA
68.3000
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
DKMPKZLVZFPNDI-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2ncc(F)c(Nc3ccc(OC)cc3)n2)cc1
Aliases
BDBM31850 (preferred) 5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine (source_name) BDBM31850 (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:BDBM31850 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31850 Open - 10.1021/jm9000314 PMID: 19402633
PubChem CID802942 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2ncc(F)c(Nc3ccc(OC)cc3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001516/BDB001516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001516/BDB001516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001516/BDB001516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001516/BDB001516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001516/BDB001516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM31850 IC50 130 nM Moderate DOI: 10.1021/jm9000314
PMID: 19402633 		1