< Back to small molecule database

BDBM50581229

E3L061384
Internal ID: BDB061384
Activity data available Local docking-ready structure
Dock with O14965 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB061384/BDB061384.sdf
Basic Properties
Compound ID
E3L061384
Internal ID
BDB061384
Molecular formula
C14H14N4O
Molecular weight
254.293000
Exact mass
254.116761
XLogP
2.6453
TPSA
63.6900
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
SOHWYEVCBPDAIO-UHFFFAOYSA-N
SMILES
COc1nc(C)nc2[nH]cc(-c3ccnc(C)c3)c12
Aliases
BDBM50581229 (preferred) 4-methoxy-2-methyl-5-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (source_name) BDBM50581229 (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:BDBM50581229 medium
; target=Aurora kinase A
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50581229 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50581229 Open - 10.1021/acs.jmedchem.1c00024 PMID: 34143631
PubChem CID166633756 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(C)nc2[nH]cc(-c3ccnc(C)c3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061384/BDB061384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061384/BDB061384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061384/BDB061384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061384/BDB061384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061384/BDB061384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50581229 IC50 >50000 nM Low DOI: 10.1021/acs.jmedchem.1c00024
PMID: 34143631 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50581229 IC50 300 nM Moderate DOI: 10.1021/acs.jmedchem.1c00024
PMID: 34143631 		1