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BDBM50587625

E3L061873
Internal ID: BDB061873
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061873/BDB061873.sdf
Basic Properties
Compound ID
E3L061873
Internal ID
BDB061873
Molecular formula
C25H30N6O2
Molecular weight
446.555000
Exact mass
446.243024
XLogP
3.5072
TPSA
82.3000
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 198.00000000 nM
1 activity record(s) imported
InChIKey
QHCGPJPIPKDWAT-UHFFFAOYSA-N
SMILES
COc1cc(CCc2cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n[nH]2)cc(OC)c1
Aliases
BDBM50587625 (preferred) BDBM50587625 (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:BDBM50587625 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50587625 Open - 10.7270/Q2WD44HQ PMID: 33199155
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CCc2cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n[nH]2)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061873/BDB061873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061873/BDB061873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061873/BDB061873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061873/BDB061873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061873/BDB061873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50587625 IC50 198 nM Moderate DOI: 10.7270/Q2WD44HQ
PMID: 33199155 		1