< Back to small molecule database

BDBM180866

E3L007813
Internal ID: BDB007813
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB007813/BDB007813.sdf
Basic Properties
Compound ID
E3L007813
Internal ID
BDB007813
Molecular formula
C25H26FN5O2
Molecular weight
447.514000
Exact mass
447.207053
XLogP
4.2245
TPSA
100.1800
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
OPWLMVVARKPWEA-UHFFFAOYSA-N
SMILES
Cc1cc(F)c2[nH]ccc2c1-c1nc(C(N)=O)c(-c2ccc(N3CCNC(C)(C)C3)cc2)o1
Aliases
BDBM180866 (preferred) 5-[4-(3,3-dimethylpiperazin-1-yl)phenyl]-2-(7-fluoro-5-methyl-1H-indol-4-yl)-1,3-oxazole-4-carboxamide (source_name) BDBM180866 (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:BDBM180866 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM180866 Open - 10.7270/Q2P55M9X
PubChem CID71664645 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(F)c2[nH]ccc2c1-c1nc(C(N)=O)c(-c2ccc(N3CCNC(C)(C)C3)cc2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007813/BDB007813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007813/BDB007813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007813/BDB007813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007813/BDB007813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007813/BDB007813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM180866 IC50 43 nM High DOI: 10.7270/Q2P55M9X 1