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BDBM50582135

E3L061416
Internal ID: BDB061416
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061416/BDB061416.sdf
Basic Properties
Compound ID
E3L061416
Internal ID
BDB061416
Molecular formula
C28H22F2N6O4
Molecular weight
544.518000
Exact mass
544.167060
XLogP
3.0675
TPSA
137.9800
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 193.00000000 nM
1 activity record(s) imported
InChIKey
HJUAIOQSNLTXLS-FBHDLOMBSA-N
SMILES
Cc1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)c(=O)n1Cc1ccc(F)c(F)c1
Aliases
BDBM50582135 (preferred) 1-[(3,4-difluorophenyl)methyl]-N-[2-[[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide (source_name) BDBM50582135 (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:BDBM50582135 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50582135 Open - 10.1016/j.ejmech.2021.113895 PMID: 34624821
PubChem CID132211858 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)c(=O)n1Cc1ccc(F)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061416/BDB061416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061416/BDB061416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061416/BDB061416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061416/BDB061416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061416/BDB061416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50582135 IC50 193 nM Moderate DOI: 10.1016/j.ejmech.2021.113895
PMID: 34624821 		1