< Back to small molecule database

BDBM209967

E3L008531
Internal ID: BDB008531
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB008531/BDB008531.sdf
Basic Properties
Compound ID
E3L008531
Internal ID
BDB008531
Molecular formula
C18H19N5
Molecular weight
305.385000
Exact mass
305.164046
XLogP
4.0298
TPSA
53.0800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 15000.00000000 nM
2 activity record(s) imported
InChIKey
ULGGLUFGPKJKNL-UHFFFAOYSA-N
SMILES
CN(C)c1cc(Nc2ccccc2)nc(Nc2ccccc2)n1
Aliases
BDBM209967 (preferred) 4-N,4-N-dimethyl-2-N,6-N-diphenylpyrimidine-2,4,6-triamine (source_name) BDBM209967 (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:BDBM209967 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209967 Open - 10.7270/Q2J1020R
PubChem CID69896664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1cc(Nc2ccccc2)nc(Nc2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008531/BDB008531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008531/BDB008531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008531/BDB008531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008531/BDB008531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008531/BDB008531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209967 IC50 >50000 nM Low DOI: 10.7270/Q2J1020R 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM209967 IC50 >15000 nM Low DOI: 10.7270/Q2J1020R 1