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BDBM50582137

E3L061418
Internal ID: BDB061418
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061418/BDB061418.sdf
Basic Properties
Compound ID
E3L061418
Internal ID
BDB061418
Molecular formula
C28H21BrF2N6O4
Molecular weight
623.414000
Exact mass
622.077572
XLogP
3.8300
TPSA
137.9800
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
PFXPIFJDEXHSIO-UWVJOHFNSA-N
SMILES
Cc1c(Br)cc(C(=O)NCC(=O)Nc2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)c(=O)n1Cc1ccc(F)c(F)c1
Aliases
BDBM50582137 (preferred) 5-bromo-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) BDBM50582137 (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:BDBM50582137 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50582137 Open - 10.1016/j.ejmech.2021.113895 PMID: 34624821
PubChem CID132211881 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Br)cc(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/BDB061418/BDB061418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061418/BDB061418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061418/BDB061418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061418/BDB061418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061418/BDB061418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50582137 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2021.113895
PMID: 34624821 		1