< Back to small molecule database

BDBM50446459

E3L056601
Internal ID: BDB056601
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056601/BDB056601.sdf
Basic Properties
Compound ID
E3L056601
Internal ID
BDB056601
Molecular formula
C17H14N4O2
Molecular weight
306.325000
Exact mass
306.111676
XLogP
3.9701
TPSA
75.9700
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
OYEYZLGQJNQHMY-UHFFFAOYSA-N
SMILES
COc1ccccc1Nc1cc2[nH]c(-c3cnco3)cc2cn1
Aliases
BDBM50446459 (preferred) N-(2-Methoxyphenyl)-2-(1,3-Oxazol-5-Yl)-1h-Pyrrolo[3,2-C]pyridin-6-Amine (source_name) BDBM50446459 (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:BDBM50446459 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446459 Open - 10.1021/jm401395s PMID: 24256217
PubChem CID66548458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1Nc1cc2[nH]c(-c3cnco3)cc2cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056601/BDB056601.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056601/BDB056601.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056601/BDB056601.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056601/BDB056601.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056601/BDB056601.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50446459 IC50 >40000 nM Low DOI: 10.1021/jm401395s
PMID: 24256217 		1