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BDBM405829

E3L017426
Internal ID: BDB017426
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017426/BDB017426.sdf
Basic Properties
Compound ID
E3L017426
Internal ID
BDB017426
Molecular formula
C29H24F2N6O4
Molecular weight
558.545000
Exact mass
558.182710
XLogP
3.5393
TPSA
137.9800
HBA / HBD
5 / 4
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 611.00000000 nM
1 activity record(s) imported
InChIKey
WSCBMCCISYODBR-XKZIYDEJSA-N
SMILES
O=C(CCCNC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)Nc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
Aliases
BDBM405829 (preferred) 1-[(3,4-difluorophenyl)methyl]-N-[4-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide (source_name) BDBM405829 (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:BDBM405829 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM405829 Open - 10.1016/j.ejmech.2021.113895 PMID: 34624821
PubChem CID124126393 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCCNC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)Nc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017426/BDB017426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017426/BDB017426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017426/BDB017426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017426/BDB017426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017426/BDB017426.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM405829 IC50 611 nM Moderate DOI: 10.1016/j.ejmech.2021.113895
PMID: 34624821 		1