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BDBM50581227

E3L061382
Internal ID: BDB061382
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061382/BDB061382.sdf
Basic Properties
Compound ID
E3L061382
Internal ID
BDB061382
Molecular formula
C13H12N4O
Molecular weight
240.266000
Exact mass
240.101111
XLogP
2.3369
TPSA
63.6900
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MSJVVYBVCYREFU-UHFFFAOYSA-N
SMILES
COc1nc(C)nc2[nH]cc(-c3ccncc3)c12
Aliases
BDBM50581227 (preferred) 4-methoxy-2-methyl-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidine (source_name) BDBM50581227 (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:BDBM50581227 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50581227 Open - 10.1021/acs.jmedchem.1c00024 PMID: 34143631
PubChem CID135283832 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(C)nc2[nH]cc(-c3ccncc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061382/BDB061382.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061382/BDB061382.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061382/BDB061382.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061382/BDB061382.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061382/BDB061382.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50581227 IC50 >50000 nM Low DOI: 10.1021/acs.jmedchem.1c00024
PMID: 34143631 		1